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Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.

Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.

In the search for environmentally friendly materials with a wide range of properties, polymer composites have emerged as a promising alternative due to their multifunctional properties. This study focuses on the synthesis of composite materials consisting of four components: bacterial nanocellulose (BNC) modified with magnetic Fe3O4 , and a mixture of BaTiO3 (BT) and polyvinylidene fluoride (PVDF). The BT powder was mechanically activated prior to mixing with PVDF. The influence of BT mechanical activation and BNC with magnetic particles on the PVDF matrix was investigated. The obtained composite films’ structural characteristics, morphology, and dielectric properties are presented. This research provides insights into the relationship between mechanical activation of the filler and structural and dielectric properties in the PVDF/BT/BNC/Fe3O4 system, creating the way for the development of materials with a wide range of diverse properties that support the concept of green technologies.

Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.

The present study describes representative examples of supramolecular arrangement of 5-phenylhydantoins achieved through various N–H⋯O hydrogen-bonding patterns. Four derivatives, 5-ethyl-5-(4-methylphenyl)hydantoin (1) and three 5-methyl-5-(3- or 4-substituted phenyl)hydantoins (2–4), were synthesized by the Bucherer–Bergs reaction and their crystal structures were determined by the single crystal X-ray diffraction method. A racemate, racemic hydrate and conglomerate as outcomes of crystallization from racemic solutions were found here. The crystal structures were firstly subjected to Hirshfeld surfaces analysis. The development of hydrogen bonding driven two-dimensional assemblies such as tapes, ribbons and sheets was further analysed using DFT calculations in terms of contribution of dimeric motifs as building blocks, which are associated with the presence of intermolecular interactions. To explore qualitative correlations between intermolecular interactions determining the crystal structures of the investigated compounds and those underlying their biological activity, we performed a docking study on the neuronal voltage gated sodium channels, matrix metalloproteinase 12 and aldose reductase. The supramolecular profiles of the investigated compounds are also maintained in biological systems and as such are responsible for differences in their biological activities.

Mechanical activation represents a very useful technique for powder processing prior to sintering process. First of all, it makes powders homogenized, leads to attrition of powder particles, and makes powder mixtures more reactive. Secondly, it can lead to mechano-chemical reaction, and finally, lowering of sintering time and temperature. Mixtures of ZrO2 and C were mechanically activated by high-energy ball milling. Powders were milled for times from 0 to 120 minutes in air atmosphere. Mechanically activated powder mixtures were characterized by various techniques, such as particle size analysis (PSA), X-ray powder diffraction (XRPD), scanning electron microscopy (SEM), Fourier-transform infrared (FTIR) spectroscopy, Raman spectroscopy, and diffraction scanning calorimetry along with thermo gravimetry (DSC-TGA). As milling time increased, surface area of powders increased, indicating significant particle size reduction. Mechanical activation for 15 minutes provides the best balance between particle size reduction and reactivity for the powders.

Zirconium carbide ceramics were prepared by carbothermal reduction of ZrO2 and C that were mixed by high-energy ball milling. Powders were milled for times from 0 to 120 min in air. As milling time increased, the surface area of the powders increased, indicating significant particle size reduction. Milled powders were reacted at 1600 °C and then densified by spark plasma sintering at 2000 °C, which was sufficient to convert the starting powders to zirconium carbide. Unmilled powders did not reach full density. Milled powders reached full density, but ZrO2 impurities were found for specimens prepared from powders milled for 60 and 120 min. Microstructure analysis showed that grain size was less than 2 µm for ceramics produced from powder milled for 15 min. Based on densification onset temperature and impurity levels, a milling time of 15 min gives the best balance of particle size reduction to promote densification while minimizing impurity levels.

Two azo dye ligands, bearing different substituents (chlorine atom or methoxy group) in the para-position of the phenyl ring, were employed for the synthesis of two Cu(II) chelates. Full structural affirmation of complexes was assessed. X-ray diffraction measurements revealed that the coordination geometry for Cu atoms in both complexes is square-pyramidal with a ligand:metal ratio of 2:1 where dyes behave as monobasic bidentate ligands. Thermogravimetric analyses of the complexes and their starting dyes were performed to study their thermal stabilities and decomposition behavior confirming the thermal stability of both dyes and complexes. Antioxidative activity of the complexes has been assigned and compared with their parent ligands revealing that the presence of the electron–donor, methoxy group, in the phenyl ring, in both dye and complex, is responsible for the activity (IC50 values of 1.54 for the dye and 1.30 mM for the complex). It should be stated that the complexation of the methoxy-substituted dye leads to enhanced antioxidative activity concurrent to a standard antioxidant molecule of ascorbic acid, making this molecule a promising antioxidant agent. Docking study with vascular endothelial growth factor receptor 2 and Aurora kinase A proteins indicate that complexes exhibit higher binding affinities to proteins than the starting ligand dyes. The most promising structure exhibiting the best docking potential toward both proteins is the complex-bearing methoxy group. The presented results represent a promising start for further investigations of these compounds as potential therapeutic candidates for the treatment of various types of cancer.

A biphasic [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n com­plex material, I (dipya = 2,2’-dipyridylamine, tpht2– = dianion of terephthalatic acid) was synthesized by ligand exchange reaction and characterized by XRPD and FTIR spectroscopy. A ZnO/ZnMn2O4 composite, II, has been prepared via thermal decomposition of I in an air atmosphere at 450 °C. XRPD, FTIR and FESEM analyses of II revealed the simultaneous presence of spherical nano­particles of wurtzite ZnO and elongated nanoparticles of spinel ZnMn2O4. The specific surface area of II was determined by the BET method, whereas the volume and average size of the mesopores were calculated in accordance with the BJH method. The measurements of the mean size, polydispersity index and zeta potential showed colloidal instability of II. Two band gap values of 2.4 and 3.3 eV were determined using UV–Vis diffuse reflectance spectroscopy, while the measurements of photoluminescence revealed that II is active in the blue region of the visible spectrum. Testing of composite II as a pigmentary material showed that it can be used for the colouring of a ceramic glaze.

Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polymeric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interacti

Two spirohydantoin derivatives, 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-bromobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), were synthesized and analyzed by single crystal X-ray diffraction, DFT and QTAIM calculations. Simple substitution of the benzoyl unit gave rise to different crystal structures. In 1, a parallel stack along the b-axis with alternating perpendicular separation is formed, while in 2 the R46(32) nets are joined together to form stacks which enclose linear channels. Hierarchical development of these crystal structures was analyzed through dimeric motifs associated with the presence of intermolecular interactions. By including the previously reported structurally-related spirohydantoin derivatives, we created a set of structures which enabled us to evaluate substituent effects on their conformational preferences, i.e., widening of the dihedral angle between the hydantoin and substituted benzoyl unit when going from F to Br. A conformational search revealed that the value of the torsion angle N3-C11-C12-C13 can be regarded as a compromise between the extended conjugation between the carbonyl and phenyl group and intramolecular C-H⋯O interaction between these two groups. This intramolecular effect is more pronounced on the torsion angle C2-N3-C11-C12, which defines the relative orientation between the hydantoin ring and the carbonyl bridge. The present work may provide a basis for design of new cyclohexane-5-spirohydantoins with potential for pharmaceutical applications both at the molecular and supramolecular level.

The increasing interest for nanosized mixed metal oxides such as spinels and spinel-based materials in last decades has been motivated by their wide applications in photocatalysis, magnetism or solar cells [1]. So far, those materials have been obtained by conventional ceramic routes that involved high temperature treatments of precursors like mixed nitrates, carbonates or hydroxides [1]. An approach based on thermal degradation of metal-organic coordination compounds has been found as a promising for the preparation of fine-dispersed spinel and spinel-based oxides, mostly because of the control over stoichiometry as well as the possibility to obtain the materials with the homogeneous distribution of metal ions [1]. As a continuation of our research relating to the design and synthesis of metal– organic coordination compounds with the aim of obtaining possibly new functional materials [2], herein we present the synthesis and characterization of new Mn(II)– dipyridylamine coordination compound with tetraanion of 1,2,4,5- benzenetetracarboxylic (pyromellitic) acid. The complex was used as a single-source precursor for the preparation of nanosized Mn2O3/Mn3O4, Mn2O3 and Mn3O4 by direct thermolysis in air atmosphere at 450, 965 and 1200 °C, respectively. The main goal of this research was to investigate the influence of decomposition temperature of the precursor on stoichiometry of the resulting nanocrystalline spinel-based manganese oxides. The structural, morphological and spectroscopic properties of these ceramic materials were also investigated.

In recent years, thermal decomposition studies of transition metal complexes with benzenepolycarboxylate ligands have become an area of a great importance due to the possibility of obtaining useful metal oxides with desirable electrical, magnetic and catalytic properties [1]. As a contrast to conventional methods for the preparation of metal oxides, such as hydrothermal or sol– gel treatment, thermolysis is faster, more efficient and environmentally friendly. Mn(II)–dipya (dipya = 2,2’-dipyridylamine) complex with tetraanion of 1,2,4,5-benzenetetracarboxylic (pyromellitic, H4pyr) acid, [Mn2(dipya)2(pyr)(H2O)2], has been prepared and characterized by elemental, spectral and microscopy analyses. Direct thermolysis of the complex up to 1200 °C in an air atmosphere yielded spinel Mn3O4 oxide material. The obtained Mn3O4 has been characterized for its structural, spectroscopic, morphological and optical properties. The possibilities of using this oxide as photocatalyst or co-photocatalyst for removing textile organic dyes, as well as inorganic pigmentary material, were also investigated and discussed.

Derivat cikloheksan-5-spirohidantoina (Slika 1) je sintetisan, određena je njegova kristalna struktura i urađena kvantno-hemijska analiza. Kristalno pakovanje grade mreže supramolekulskih R6 4 (32) prstenova postavljenih međusobno paralelno, pri čemu se formiraju linearni kanali. Određene su vrednosti energije intermolekulskih interakcija za različite dimerne motive dobijene iz kristalne strukture. Uzimajući u razmatranje prethodno strukturno okarakterisane srodne spirohidantoine [1], dobijena je serija jedinjenja koja je omogućila procenu uticaja supstituenata na njihovu molekulsku i kristalnu strukturu., A spirohydantoin derivative (Figure 1) was synthesized and its crystal structure was determined by single crystal X-ray diffraction and analysed by DFT calculations. The crystal packing is made of supramolecular nets of R6 4 (32) rings linked together to form stacks that enclose linear channels. The intermolecular interaction energies are quantified for various dimeric motifs. By including the previously reported structurally-related spirohydantoins [1], we created a set of compounds that enabled us to evaluate substituent effects on both molecular and crystal structures.

Nanocatalysts Pd/C and Pd-Cu/C were synthesized by a borohydride reduction method and characterized by thermogravimetric analysis (TGA), X-ray diffraction (XRD) and transmission electron microscopy (TEM). In addition, the Pd/C catalyst was decorated by Cuupd in an acid solution with various surface coverages (up to 0.5). The catalysts were electrochemically characterized by cyclic voltammetry (CV) and COads stripping in acid and alkaline solutions. The electrochemically active surface area (ECSA) was estimated from the charge under the CO desorption peak in the alkaline solution and used for determining specific and mass activity for the EOR.

A biphasic [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n complex material, I, (dipya = 2,2’-dipyridylamine, tpht2– = dianion of terephthalatic acid) was synthesized by ligand exchange reaction and characterized by XRPD and FTIR spectroscopy. A ZnO/ZnMn2O4 composite, II, has been prepared via thermal decomposition of precursor I in an air atmosphere at 450 °C. XRPD, FTIR and FESEM analyses of II revealed the simultaneous presence of spherical nanoparticles of wurtzite ZnO and elongated nanoparticles of spinel ZnMn2O4. The specific surface area of II was determined by the BET method, whereas the volume and average size of the mesopores were calculated in accordance with the BJH method. The measurements of the mean size, polydispersity index and zeta potential showed colloidal instability of II. Two band gap values of 2.4 and 3.3 eV were determined using UV–Vis diffuse reflectance spectroscopy, while the measurements of photoluminescence revealed that II is active in the blue region of the visible spectrum. Testing of composite II as a pigmentary material showed that it can be used for the colouring of a ceramic glaze.

Zinc oxide nanoparticles (ZnO-NPs) have been a subject of numerous researches owing to their multifunctional properties in many applications, such as solar cells, UV light-emitting devices, gas sensors and photocatalysts. ZnO-NPs can be synthesized through various methods and their features can be tailored by shape and size, resulting in new applications relevant to their structural properties. The synthesis of ZnO-NPs via controlled thermal decomposition of the single-source precursors represents a novel synthetic methodology. The basic goal of this study was to investigate the influence of precursors on crystallite size and morphology of the resulting ZnO-NPs. Four structurally characterized Zn complexes with different benzenepolycarboxylato ligands [1] were used as precursors for investigation of photocatalytic and antimicrobial effects of thermally obtained ZnO-NPs. The XRPD and FESEM analysis of ZnO-NPs, prepared by thermolysis of Zn precursors at 450 °C in the air atmosphere, revealed hexagonal wurtzite structure (space group P63mc, a ≈ 3.25 and c ≈ 5.21 Å) with an average crystallite size in the range of 39–47 nm and similar morphology. The best photocatalytic activity for degradation of Reactive orange 16 dye has been observed for ZnO-NPs where crystallites form the smallest agglomerates. All obtained ZnO-NPs showed excellent inhibitory effect against Gram-positive bacteria Staphylococcus aureus and Gram-negative bacteria Escherichia coli.

The quantitative assessment of intermolecular interactions and their cooperative effects has been performed in spirohydantoin-based model compounds, 3-benzoyl-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-fluorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), through single crystal X-ray crystallography and quantum chemical studies. In both crystal structures, molecules generate the same hydrogen-bonded centrosymmetric R22(8) synthon. The extended supramolecular architectures depend on the C-HO, C-Hπ, stacking interactions and parallel interactions at large offsets, which lead to molecular sheets and further, with the assistance of the C-HF interaction in the case of2, to three-dimensional networks. Electrostatic potential maps have indicated that formation of the intermolecular FF interaction in the crystal structure of2results in a new region with a larger surface area and a higher negative potential in comparison to the individual fluorine atoms. Establishment of this interaction leads to strengthening of the interaction of one of the fluorine atoms with a third molecule from the environment which does not interact with both of them. When this third molecule interacts with both fluorine atoms simultaneously, the calculations have shown that the effect of strengthening of the individual interactions due to formation of the FF interaction is absent.

Pt, PtSn and PtSnO2 catalysts supported on high surface area carbon synthesized by microwave assisted polyol procedure were tested for methanol oxidation. Based on TGA, EDX and XRD analysis, PtSn/C is composed of Pt and Pt3Sn phase while the rest of Sn is present in a form of very small tin oxide particles. This paper focuses on structure-activity relationships for CO tolerance and methanol oxidation reactions after addition of Sn to Pt catalysts. Alloying of Sn with Pt improves the rate of CO oxidation despite the fact that the pure Sn does not react with CO and therefore activity for methanol oxidation increases similar to 2 times in comparison to Pt/C catalyst. PtSn/C catalyst shows small advantage in comparison with PtSnO2/C catalyst due to the alloyed Sn and its electronic effect. Long term stability tests also confirmed that PtSn/C catalyst is somewhat better in comparison to PtSnO2/C.

The quantitative assessment of intermolecular interactions and their cooperative effects has been performed in spirohydantoin-based model compounds, 3-benzoyl-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-fluorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), through single crystal X-ray crystallography and quantum chemical studies. In both crystal structures, molecules generate the same hydrogen-bonded centrosymmetric R22(8) synthon. The extended supramolecular architectures depend on the C-HMIDLINE HORIZONTAL ELLIPSISO, C-HMIDLINE HORIZONTAL ELLIPSIS pi, stacking interactions and parallel interactions at large offsets, which lead to molecular sheets and further, with the assistance of the C-HMIDLINE HORIZONTAL ELLIPSISF interaction in the case of 2, to three-dimensional networks. Electrostatic potential maps have indicated that formation of the intermolecular FMIDLINE HORIZONTAL ELLIPSISF interaction in the crystal structure of 2 results in a new region with a larger surface area and a higher negative potential in comparison to the individual fluorine atoms. Establishment of this interaction leads to strengthening of the interaction of one of the fluorine atoms with a third molecule from the environment which does not interact with both of them. When this third molecule interacts with both fluorine atoms simultaneously, the calculations have shown that the effect of strengthening of the individual interactions due to formation of the FMIDLINE HORIZONTAL ELLIPSISF interaction is absent.

Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1.2H(2)O) or four (2.4H(2)O) water molecules. The zwitteri-onic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole-dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1.H2O and 2.4H(2)O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.

Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.