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[Display omitted] • Monomeric and dimeric structure of discotic liquid crystal (DLC) A8 is optimized using density functional theory (DFT). • Phase transition of DLC A8 (Isotropic → Discotic nematic → Columnar → Crystalline) have been analysed with the help of temperature dependent FT-IR and FT- Raman spectra. • Combination of experimental (FT-IR and FT-Raman) and computational results allow us to elucidate the dynamics of the molecules during the phase transitions. • AIM analysis has predicted the strength and nature of the inter and intra molecular hydrogen bonding in DLCs. The discotic liquid crystal 4-((2, 3, 4-tris (octyloxy) phenyl) diazenyl) benzoic acid , hereafter referred as DLC A8, exhibited in dimeric form has been studied using a combination of quantum chemical approaches and vibrational spectroscopy. This study investigates the structural alteration of DLC A8 associated with phase transition. The phase transitions of DLC A8 are Iso → Discotic nematic → Columnar → Crystalline, which have been investigated using differential scanning calorimetry (DSC) accompanied with polarized optical microscopy (POM). Monotropic columnar mesophase was observed during the cooling cycle while discotic nematic mesophase was observed in both the heating and cooling cycles. Density functional theory (DFT) along with IR and Raman spectroscopic techniques were utilized to study the dynamics of molecules during phase transition. To predict the most stable conformation of the molecule, one-dimensional PES scans have been performed along 31 flexible bonds using DFT/B3LYP/6-311G++(d,p) method. Vibrational normal modes were analyzed in detail, taking potential energy contribution into account. The spectral analysis of FT-IR and FT-Raman was done by deconvoluting the structural sensitive bands. The agreement between the calculated IR and Raman spectra and the observed FT-IR and Raman spectra at room temperature confirms our theoretically predicted molecular model of investigated discotic liquid crystal. Moreover, our studies have unraveled the existence of intact intermolecular H-bonding of dimers throughout the phase transitions. [ABSTRACT FROM AUTHOR]

[Display omitted] • Computational and experimental work has been performed on hydrochlorothiazide (HCTZ). • H-bonding interaction was studied using monomeric, dimeric and trimeric models. • NH 2 and O S O groups were involved in neighboring interactions. • QTAIM and NBO analysis was done to explore inter and intramolecular H-bond interactions. Hydrochlorothiazide (HCTZ) being a diuretic drug widely used in anti-hypertensive therapy as it lowers the blood pressure by reducing the reabsorption of electrolytes in kidney resulting an increment of urine output and lowering the blood pressure. The purpose of the present work is to study the structural, vibrational and chemical properties of HCTZ based on its monomeric, dimeric and trimeric models by utilizing computational methods and experimental techniques. Density functional theory (DFT) with functional B3LYP and 6-311++G (d, p) basis set was used for a detailed computational study. Monomeric, dimeric and trimeric models of HCTZ have been studied for a better understanding of inter- and intramolecular hydrogen bonding. FT-IR (400–3800 cm−1) and FT-Raman (100–3600 cm−1) spectroscopy have been utilized for the characterization of HCTZ. The shifting in wavenumber of NH 2 and O S O group were observed in dimer and trimer due to the formation of intermolecular hydrogen bonding. Quantum theory of atoms in molecules (QTAIM) along with natural bond orbital (NBO) analysis were performed to examine the nature and strength of hydrogen bonding which showed that all the interactions were medium and partially covalent in nature; transition from LP(3)O15 → σ*(H46 → N32) and LP(3)O39 → σ*(H74 → N51) were responsible for the formation of O15•••H46 and O39•••H74 H-bonds, respectively. HOMO-LUMO energies predicted the chemical reactivity and stability of the molecule and the energy gap for dimer (4.6240 eV) and trimer (4.0493 eV) was found to be lesser than the monomer (5.0888 eV) which showed that the dimer and trimer have predicted more chemical reactivity in comparison to monomer. The most electronegative electrostatic potential was observed around the O S O group and the most electropositive potential around the amide group from MEPS analysis. Global as well as local reactivity descriptors have predicted the reactivity and hence, stability of the title molecule. [ABSTRACT FROM AUTHOR]

[Display omitted] • Computational and experimental work has been performed on HCTZ as well as HCTZ- 4ABA. • Two functionals B3LYP and wB97X-D have been used to study hydrogen bonding interactions. • NH, NH 2 and O=S=O groups were involved in neighboring interactions. • NBO analysis and QTAIM are used to analyze the nature and the strength of hydrogen bonding. In this study, the molecular, electronic, and chemical properties of the drug hydrochlorothiazide (HCTZ) are determined after cocrystallization with 4-aminobenzoic acid (4-ABA). Analysis has been performed to understand how those variations lead to alteration of physical properties and chemical reactivity in the cocrystal HCTZ-4ABA. IR and Raman characterizations were performed along with quantum chemical calculations. A theoretical investigation of hydrogen bonding interactions in HCTZ-4ABA has been conducted using two functionals: B3LYP and wB97X-D. The results obtained by B3LYP and wB97X-D are compared which leads to the conclusion that B3LYP is the best applied function (density functional theory) to obtain suitable results for spectroscopy. The chemical reactivity descriptors are used to understand various aspects of pharmaceutical properties. Natural bond orbital (NBO) analysis and quantum theory of atoms (QTAIM) are used to analyze nature and strength of hydrogen bonding in HCTZ-4ABA. QTAIM analyzed moderate role of hydrogen bonding interactions in HCTZ-4ABA. The calculated HOMO-LUMO energy gap shows that HCTZ-4ABA is chemically more active than HCTZ drug. These chemical parameters suggest that HCTZ-4ABA is chemically more reactive and softer than HCTZ. The results of this study suggest that cocrystals can be a good alternative for enhancing physicochemical properties of a drug without altering its therapeutic properties. [ABSTRACT FROM AUTHOR]