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Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface. [ABSTRACT FROM AUTHOR]

Applying density functional theory (DFT), an attempt has been made to investigate the intermolecular interactions between the serine amino acid and pristine boron nitride, Al-doped boron nitride, and carbon boron nitride nanotubes (BNNT, BNAlNT, and BC2NNT, respectively). One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) were consistent and favored physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The HOMO–LUMO energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127, and BC2NNT: 7.027 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped BNNT and could be used to design a nanocarrier for serine amino acid. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between acrolein (C3H4O) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when a gas molecule interacted with doped C60, and this capability could be used to design nanosensors to detect acrolein gas. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between bromine monochloride (BrCl) with pristine boron nitride nanotube (BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ω B97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules (QTAIM) were consistent and in favor of physical adsorption in all systems. Gallium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: BNNT (5,5): 10.296, BNNT (7,0): 9.015, BC2NNT (5,5): 7.022, and BC2NNT (7,0): 5.979 eV at B3LYP-D3/6-311G (d) model chemistry. The strongest interaction is related to the BC2NNT (7,0)/BrCl cluster: − 0. 4 8 8 eV. The results of QTAIM and NCI analysis identified the intermolecular interactions of the type of strong van der Waals interaction for these nanotubes. The sensitivity of the adsorption increased when a gas molecule interacted with carbon-doped BNNT, and the change in the frontier orbital gap could be used to design nanosensors to detect BrCl gas. The interactions between BrCl with BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT were studied. The sensitivity of the adsorption increased when the gas molecule interacted with carbon doped BNNT. The results of conceptual DFT, NBO, NCI, and QTAIM analyses were consistent and in favor of physical adsorption in all systems. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between cysteine (C3H7NO2S) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6–311 G (d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped C60, and this capability could be used to design nanocarrier to carry cysteine amino acid. [ABSTRACT FROM AUTHOR]

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C 6 0 ), as well as C 5 9 X (X = Si , Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier. The feasibility of detecting the amantadine molecule onto the outer surface of pristine fullerene, as well as C59X (X = Si, Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. Various analyses such as the total density of states, the Wiberg bond order, natural bond orbital, noncovalent interaction, and quantum theory of atom in molecule were performed to shed light on the nature of intermolecular interactions. Results show that the change in electronic properties can be used to design suitable nanocarrier. [ABSTRACT FROM AUTHOR]

In the present investigation, the feasibility of detecting the bromochlorodifluoromethane (BCF) gas molecule onto the outer surface of pristine single-wall silicon carbide nanotube (SiCNT), as well as its germanium-doped structures (SiCGeNT), was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange-correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBEPBE/6-311G(d) method, and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor-acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorping of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. The doped nanotubes have a very high adsorption energy compared with pristine nanotube. Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect BCF gas. [ABSTRACT FROM AUTHOR]

The feasibility of detecting the chlorofluoromethane (CFM) onto the outer surface of pristine silicon carbide nanotube (SiCNT), as well as its germanium doped structures (SiCGeNT), was carefully evaluated. Density functional theory level of study using the PBE0 functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6-311G(d) method. The total density of states (TDOSs), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All results denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. It was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas. [ABSTRACT FROM AUTHOR]

The feasibility of detecting a Chlorofluoromethane (CFM) gas molecule on the outer surface of a pristine single‐walled boron nitride nanotube as well as Al‐, Ga‐, P‐, and As‐doped structures. A periodic boundary condition (PBC), within a density functional theory (DFT) method, using the Perdew, Burke, and Ernzerhof exchange‐correlation (PBE0) functional, together with a 6‐311G(d) basis set was used. Subsequently, the B3LYP, CAM−B3LYP, ωB97XD, and M06‐2X functionals were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6‐311G(d). To explore the nature of the intermolecular interactions, density of state (DOS), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, the second‐order perturbation energies tests, and noncovalent interaction (NCI) analysis are performed. The sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes; therefore, the change of electronic properties can be used to design suitable nanosensors. [ABSTRACT FROM AUTHOR]

In the present investigation, the feasibility of detecting the chlorofluoromethane (CFM) gas molecule onto the outer surface of pristine single layer boron nitride nanosheet (BNNS), as well as its aluminum (Al)– and gallium (Ga)–doped structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange–correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, wB97XD, and M062X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the B3LYP-D3/6-311G(d) method, and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong chemical adsorption. Among the doped nanosheets, Ga-doped nanosheet has very high adsorption energy compared with other elements (i.e., Ga-doped > Al-doped > pristine). Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanosheets and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas. [ABSTRACT FROM AUTHOR]

[Display omitted] • The interaction of VCM with BNNS, BNAlNS, and BNGaNS are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. Utilizing density functional theory, an investigation was conducted to scrutinize the nature of interactions between the vinyl chloride and the pristine, Al-, and Ga-doped boron nitride nanosheets. A range of functionals, namely B3LYP-D3, PBE0, ωB97XD, and M06-2X, were meticulously selected for all structural configurations. Each functional was harmoniously coupled with the 6-311G(d) basis functions. In-depth analysis of the electronic sructure was accomplished through a comprehensive examination of the total density of state. Furthermore, the examination encompassed the application of quantum theory of atoms in molecules, natural bond orbitals, and non-covalent interaction approaches to elucidate the underlying nature of the gas-nanosheet interactions. Remarkably, the insertion of dopant atoms into the nanosheets resulted in a striking alteration of the location of the HOMO-LUMO energy gap. Among all the adsorbents, Ga-doped system emerged as the preeminent material, exhibiting superior potential for deployment in the creation of sensors or gas removal apparatuses. [ABSTRACT FROM AUTHOR]

[Display omitted] • Fullerene-like nanocages (C 59 Al and C 59 Ga) exhibit exceptional gas adsorption properties. • State-of-the-art DFT method validates strong interaction between nanocages and DCS gas. • The frequency calculations have been performed to show the stability of structures. • QTAIM and NCI techniques provide unprecedented insights into non-covalent interactions. • Research paves the way for advanced gas detection technologies in various domains. Within the framework of this investigation, an array of fullerene-like nanocages, denoted as C 59 X (where X represents C, Si, Ge, B, Al, Ga, N, P, and As), has been deftly employed as adsorbent for the purpose of detecting H 2 SiCl 2 (DCS) gas. The detection mechanism utilized a state-of-the-art density functional theory (DFT) method, integrating four advanced functionals (PBE0, ωB97XD, M06-2X, and B3LYP-D3), in conjunction with 6-311G(d) basis set. The discerning outcomes derived from the rigorous NBO (Natural bond orbital) bond order analysis, specifically focusing on the intricacies of the Wiberg bond index (WBI), served as compelling validation, unequivocally affirming the remarkable interaction capabilities harbored by C 59 Al and C 59 Ga nanocages with the gas. Notably, the adsorption energy values recorded for C 59 Al and C 59 Ga fullerene-like nanocages were strikingly amplified, serving as further testimony to their exceptional potential as nanosorbents. It is essential to underscore the comprehensive investigations conducted, employing QTAIM (Quantum Theory of Atoms in Molecules) and NCI (Non-covalent Interactions) techniques, as they played an integral role in corroborating and further substantiating the preferential adsorption exhibited by C 59 Al and C 59 Ga nanocages in relation to DCS gas. The in-depth analyses facilitated by these advanced techniques have provided unprecedented insights into the complex interplay of intermolecular forces, notably robust van der Waals forces, underlying the non-covalent interactions involved in the adsorption process. In light of the multifaceted findings, it is unequivocally established that C 59 Al and C 59 Ga nanocages exhibit exceptional properties as nanosorbents, thereby rendering them supremely suited for the deployment as adsorbent in the precise and efficient detection of the elusive DCS gas. [ABSTRACT FROM AUTHOR]

[Display omitted] • The energy of adsorption of the cluster has been calculated. • Weak interaction analysis has been performed. • QTIAM, NBO, and conceptual DFT considerations were employed to study the systems. • NCI analysis was performed to consider the non-covalent interactions. The density functional theory (DFT) framework was used to investigate the intermolecular interactions between cyanogen chloride (CNCl) pollutant gas molecule with pristine boron nitride nanotubes (BNNT), Al-doped boron nitride nanotubes (BNAlNT), and carbon boron nitride nanotubes (BC 2 NNT). The geometric structures of the resulting systems have been optimized using different methods, including B3LYP-D3(GD3BJ)/6-311G(d), ωB97XD/6-311G(d), and M06-2X/6-311G(d). The computed adsorption energies suggest that the studied nanotubes can enhance adsorption of CNCl, and thus promote its detection when employed as sensing materials. Wave function analysis has been implemented to study the type of intermolecular interactions at ωB97XD/6-311G(d,p) level of theory. Natural bond orbital (NBO) analysis has been used to study the charge transfer and bond order. Quantum theory of atoms in molecules (QTAIM) analysis has also been used to determine the type of interactions between the target gas and the nanotubes. To investigate the weak intermolecular interactions we also carried out non-covalent interaction analysis (NCI). The results also indicate that the CNCl-nanotube systems are created through physisorption as they are dominated by non-covalent interactions. The predicted adsorption energies increase as follows: BNAlNT: −1.175 eV > BC 2 NNT: −0.281 eV > BNNT: −0.256 eV; this shows that the aluminum-doped boron nitride nanotube is the best option from promoting adsorption of the target gas among them. The HOMO–LUMO energy gaps were as follows: BNNT: 7.090, BNAlNT: 9.193, and BC 2 NNT: 7.027 eV at B3LYP-D3/6-311G(d) level of theory. [ABSTRACT FROM AUTHOR]

Vinyl chloride (VCM) or chloroethylene is reactive in the gaseous state and its adsorption with pristine armchair (5,5) carbon nanotube (CNT) and silicon carbide nanotube (SiCNT) has been studied. Germanium (Ge) element as an impurity has been introduced to silicon carbide structure (i.e. SiCGeNT) so as to increase the reactivity of the surface of SiCNT and thus increase the sensitivity of the adsorbent during the adsorption process. The B3LYP-D3(GD3BJ) hybrid functional has been used to optimize the isolated nanostructures and vinyl chloride as well as their clusters (gas/nanotube). In addition, energy single-point calculations were performed using ωB97XD, PBE0, B3LYP-D3(GD3BJ), and M06-2X functionals. The selected basis function is 6-311G(d), which is a good approximation to cover the integration space with respect to the constituent atoms of the molecules studied in this research. Wave function analysis including non-covalent interaction (NCI), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM), have also been done to reveal the intermolecular interactions nature. The results of these analyses, which are calculated using B3LYP-D3(GD3BJ)/6-311G(d) level of theory, are in agreement with each other and emphasize that among the mentioned nanotubes, silicon carbide nanotube doped with Ge element is more sensitive with respect to gas adsorption. Therefore, it will be a good option to design and build a nanosensor. [Display omitted] • The interactions of VCM with CNT, SiCNT, and SiCGeNT are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis was performed to consider the non-covalent interactions. [ABSTRACT FROM AUTHOR]

This study reports interaction between toxic gas bromochlorodifluoromethane (BCF) and pristine and Al, Ga, P and As atom doped BN nanosheets (BNNS) using density functional theory with various functionals such as PBE0, B3LYP-D3, ωB97XD, and M06–2X with 6-311G(d) basis set. The pristine, Al, Ga, P and As doped nanosheets are denoted by BNNS, BNAlNS, BNGaNS, BNPNS, and BNAsNS respectively. Several descriptors are used to reveal the molecular interaction between the BCF and doped nanosheets. The results from density functional theory are confirmed using natural bond orbital analysis, non-covalent interactions, Quantum Theory of Atoms in Molecule (QTAIM) etc. which indicates physisorption of BCF on the pristine and doped nanosheets. Gallium doped BNNS shows higher adsorption energy for BCF than Al, P and As doped BNNS. The HOMO–LUMO energy gaps are found to be 5.729, 5.739, 5.742, 4.799, and 4.535 eV for BNNS, BNAlNS, BNGaNS, BNPNS, and BNAsNS, respectively at B3LYP-D3/6-311G(d) level indicating the stability of the structures. The sensitivity of the BCF adsorption has increased for doped BNNS than pristine BNNS. The doped BNNS can be used to design the BCF gas sensor. [Display omitted] • The interactions between Bromochlorodifluoromethane with BNNS were studied. • The sensitivity of the adsorption increased by doping Al, Ga, P, and As in the BNNS. • The results of conceptual DFT, NBO, NCI, and QTAIM analyses were widely discussed. [ABSTRACT FROM AUTHOR]

[Display omitted] • The interaction of H 2 SiCl 2 with BNNS, BNAlNS, and BNGaNS are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. The utilization of 2D materials and nanostructured composites as potential sensors and adsorbent surface for various molecular processes has increased tremendously with the upsurge in the use of sensors for various applications. In this work, the utilization of boron nitride nanosheet (BNNS) and its aluminium and gallium (BNAlNS and BNGaNS) doped derivatives as sensors for dichlorosilane (C 3 H 7 NO 3) have been studied computationally by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, ωB97XD, and M06-2X functionals. The adsorption and sensing potential of these nanosheets was tested against the highly toxic and flammable dichlorosilane (C 3 H 7 NO 3) gas molecule. Adsorption interactions of the gas with the nanosheets was computed and reported. To understand the type of intermolecular interactions occurring during the adsorption process, quantum theory of atoms in molecules (QTAIM) and natural bond orbital analysis (NBO) for the estimation of bond order was computed and reported. The reactivity and sensing attributes of the studied nanosheets were further appraised by the conceptual density functional theory (CDFT) and HOMO-LUMO energy gap. The computed energy gap shows a decreasing trend upon adsorption of DCS gas, the obtained values for the nanostructures were as follows: BNNS: 5.729, BNAlNS: 5.739, and BNGaNS: 5.742 eV. The results of the adsorption interaction divulged that the gallium doped nanosheet (BNGaNS) exhibited higher adsorption properties and sensitivity towards DCS gas when compared with other studied derivatives. [ABSTRACT FROM AUTHOR]

[Display omitted] • The energy of adsorption of the cluster has been calculated. • Weak interaction analysis has been performed. • QTIAM, NBO, and conceptual DFT considerations were employed to study the systems. • NCI analysis was performed to consider the non-covalent interactions. The boron nitride nanotube (BNNT), Al-doped boron nitride (BAlNNT), and BC2N nanotube nanotubes (BC2NNT) have been used to use their outer surface as a suitable substrate for the adsorption of the Fluorouracil (5-FU) drug molecule. The computational framework used in the study of intermolecular interactions of species participating in the adsorption process was density functional theory (DFT). Various functionals, including PBE0, M06-2X, ωB97XD, and B3LYP-D3 have been employed to study the effects of electronic properties well. Also, the successful basis set 6-311G(d) has been used in all calculations. Different wave function analyses have been used to determine the type of intermolecular interactions, including natural bond orbital (NBO), non-covalent interactions (NCI), quantum theory of atoms in molecules (QTAIM) using B3LYP-D3/6-311G(d) model chemistry. All methods reveal the consistency and physical adsorption of the drug molecule onto the nanostructures. The strength and sensitivity of adsorption between the mentioned nanotubes are BAlNNT > BC2NNT > BNNT. The HOMO–LUMO energy gaps are found to be 6.545, 8.127, and 7.027 eV for BNNT, BNAlNT, and BC2NNT respectively, and depicted through the density of states (DOS) diagrams. Higher 5-FU drug adsorption energy for Al-doped BNNT indicates that the Al-doped BNNT can be used to design a 5-FU drug nanocarrier. [ABSTRACT FROM AUTHOR]

The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions between Vinyl chloride (VCM) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanotubes (BNNT, BNAlNT, and BNGaNT, respectively). For performing optimization process, various functionals including PBE0, M06–2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanotubes. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gap (HLG) were dramatically changed when the dopant atom added to the BNNT. It means the impurity can improve the sensivity and reactivity of the pristine nanotube; therefore, by absorbing the VCM onto the surface of the titled nanotubes, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule. • The interaction of VCM with BNNT, BNAlNT, and BNGaNT are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. [ABSTRACT FROM AUTHOR]

[Display omitted] • Adsorption of alkali and alkaline earth ions onto the surface of inorganic nanocages. • The results of an NBO and QTAIM analyses are analyzed. • To find out the nature of intermolecular interactions aRDG diagrams are depicted. The adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic nanocages X 12 Y 12 (X = B, Al, Ga and Y = N, P, As) was investigated by using the density functional theory (DFT). All of the configurations, including the pristine ions or nanocages, as well as the ion adsorbed nanocage systems, were optimized using B3LYP-D3 functional and DEF2-TZVP basis sets. Comparative single point energy calculations were performed using different functionals viz. B3LYP-D3, M06-2X, ωB97XD and CAM-B3LYP, together with DEF2-TZVP and DEF2-QZVP basis sets. The results of natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were compatible with the results of electronic properties. Total density of states (TDOSs), the natural charge, Wiberg bond index (WBI), natural electron configuration, donor–acceptor NBO interactions and second-order perturbation energies are obtained. Strong interaction between the ions and the nanocages is observed and the tendency of the ions to adsorb onto the surfaces of the mentioned X 12 Y 12 nanocages is in the order Be++ > Mg++ > Ca++ > Li+ > Na+ > K+. These nanocages may be potential sensors for these alkali and alkaline earth ions. [ABSTRACT FROM AUTHOR]

• The adsorption of CBrClF 2 on to the BNNT, BNAlNT, BNGaNT, BNPNT, and BNAsNT are studied. • To investigare the adsorption processes, the results of an NBO and QTAIM analyses are analyzed. • To find out the nature of intermolecular interactions aRDG diagrams are depicted. Nanostructures such as nanotubes and nanosheets are widely used in the medical industry for drug delivery, prevention, and treatment. These nanostructures are used as sensors or carriers by adsorbing functional groups. In this study, the adsorption rates of the bromochlorodifluoromethane (CBrClF 2) molecule, which is used as an effective gaseous fire suppression agent, onto the outer surfaces of pristine, Al, Ga, P, and As-doped boron nitride nanotubes are investigated. A periodic boundary condition density functional theory method using both Perdew, Burke, and Ernzerhof exchange–correlation (PBEPBE) and B3LYP-D3 functionals together with the 6-311G (d) basis set were used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with the 6-311G (d) basis set were used to consider the single-point energies. Natural bond orbital analysis and the quantum theory of atoms in molecule were considered using the PBEPBE/6-311G (d) method, and the results were compatible with the expected electronic properties, namely the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and second-order perturbation energies. All the calculations and analyses denoted that the adsorption of the CBrClF 2 molecule onto the surfaces of pristine boron nitride nanotubes occurred due to physical adsorption and van der Waals interactions. Among the doped nanotubes, the Al nanotube exhibited the highest adsorption energy compared to the other doped nanotubes. [ABSTRACT FROM AUTHOR]

Nowadays, nanostructures such as nanotubes and nanosheets are widely used in industry, especially the medical industry, for drug delivery, prevention and treatment. In the present investigation, the feasibility of detecting the amantadine gas molecule onto the outer surface of pristine single layer boron nitride nanosheet, as well as its aluminum (Al)-, gallium (Ga)-, phosphorus (P)-, and arsenic (As)-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using the HSEH1PBE functional together with a 6-311G (d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD, and M062X functionals with a 6-311G (d) basis set were also employed to consider the single point energies. Subsequently, the B3LYP-D3 (BJ)/6-31G (d) method was also used to consider the contribution of scattering interactions to energy analyzes, natural bond orbital and quantum theory of atoms in molecules and the results were compatible with the electronic properties. In this regard, the total density of states, the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the calculations and analyses denote that by adsorbing of the amantadine molecule onto the surface of pristine boron nitride nanosheet, the adsorption is of the type of physical adsorption and van der Waals interactions. Among the doped nanotubes, gallium-doped nanotube has a very high adsorption energy compared to other elements, and is expected to be chemically adsorbed in this case and appears to be a suitable drug delivery option. [ABSTRACT FROM AUTHOR]