In this present investigation, a new C6H17.16Cl3CuN3O0.58, [CuCl3(HNAEP)](H2O)0.58, with HNAEP = N-aminoethlpiperazinium, complex was synthesized and the crystallographic study was carried out. X-ray diffraction analysis reveals that the title complex crystallizes in a Monoclinic crystal lattice with the P21/n space group. The unit cell dimensions are as follows: a = 8.8932(8) & Aring;, b = 14.7598(12) & Aring;, and c = 9.0534(8) & Aring;, obtained at a temperature of 100(2) K. The purity of the title compound was checked by PXRD. The crystallographic data were also used in the Hirshfeld surface analysis, which aimed to investigate the nature and quantitative significance of any noncovalent intermolecular interactions inside the crystal lattice. The most abundant interaction in the complex is H...H with a percentage abundance of 37.7 %, Cl...H (34.7 %) and H...Cl (23.7 %). Theoretical calculations based on density functional theory (DFT) at the wB97XD/GenECP/Def2-SVP/LanL2DZ method were utilized to understand the structural geometry, Natural Bond Orbital Analysis (NBO) and vibrational spectroscopy of the studied complex. The frontier orbitals and the MEP were visualized using Molekel software with the B3LYP/6-31 + G* method. The novel complex underwent docking against proteins 3J2 N and 4PYP to evaluate its potential antitumor activity and the outcomes reveal that [CuCl3(HNAEP)](H2O)0.58-3J2 N displayed the most favorable binding pose, forming four conventional hydrogen bonds with amino acids at distances of 2.71884 & Aring;, 2.56473 & Aring;, 2.69065 & Aring;, and 2.31048 & Aring;, involving ALA and ASP residues.

XRD, FT-IR, Hirshfeld surface, TG-DTA, and ultimately a DFT calculation using Gaussian software were used to describe the novel perovskite based on chloromercurate(II) compound, bis(3-amino-2-chloropyridinium) tetrachloromercurate(II), (C5H6ClN2)2HgCl4. The material's overall structure can be described as an alternation of tetrachloromercurate(II) anions and 3-amino-2-chloropyridinium cations. H-bonding and pi-pi interactions contribute to the harmony and stability of the crystalline structure. The investigation of Hirshfeld's surface allows us to calculate the percentages of intermolecular interactions in the structure of the title compound. FT-IR spectroscopy was used to identify the functional groups. Thermal study reveals three endothermic peaks recorded at 406, 435, and 575 K, and just one exothermic peak detected at 735 K. The experimental results were validated following DFT calculations. The title compound expected antibacterial action was investigated in silico utilizing molecular docking analysis.

In this article, the psychopharmacological potential of piperazine derivatives as an antineurotic agent was presented. Crystal and molecular structure of newly synthesized hybrid piperazine derivatives; (C12H20N2)(ClO4).2H2O = (PIP1) and (C11 H18N20)(ClO4)2.nH2O = (PIP2) were characterized using FT-IR, X-ray crystallographic data and solid-state NMR spectroscopy. First principles computations were performed on the synthesized structures to comprehend their molecular electronic properties at the DFT/B3LYP/6- 311 ++G(d,p) level of theory. Investigations of the Hirshfeld surfaces of (PIP1) and (PIP2) disclose that N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds between the organic and inorganic parts, constitute the principal contributors to the intermolecular stabilization within the crystal packing. The results from the com-putational investigation showed that the conformation of (PIP1) and (PIP2) are in correlation with the experimental results. Furthermore, molecular properties disclosed that (PIP1) is more stable compared to (PIP2) due to its high energy gap value. Also, the Fukui function, Mulliken charges, and electrostatic po-tential iso-surface maps, explicitly disclosed the various susceptible regions that could bind with the GIRK channel. Molecular docking result displayed that (PIP1) and (PIP2) significantly binds with the active sites of the neurotic enzymes and thus, can be considered potential psychopharmacological and antineurotic agents. (c) 2023 Elsevier B.V. All rights reserved.

Abstract New lacunary Keggin type polyoxometalate salts (Ni2.5PMo11 M(H2O)O39/M = Co, Fe, Cu, Zn), were synthesized using the inorganic condensation method. X-ray diffraction and infrared spectroscopy results showed that the Keggin structure of the salts was preserved. The thermal stability was checked by differential scanning calorimetry coupled with thermogravimetric analysis showing that the thermal resistance was significantly improved by the incorporation of the metals into polyoxometalates. Proton and molybdenum substitution respectively by nickel and cobalt, iron, copper and zinc metals induced a positive effect on the crystallographic configuration of the prepared salts allowing them a better thermal resistance (up to 580 °C). Cyclic voltammetry revealed an interesting electrochemical property of synthesized samples, especially for Ni2.5PMo11Zn(H2O)O39 sample in which the presence of zinc greatly boosted the redox behavior.

Two hybrid materials, (HPhPip)(2)[Co(NCS)(4)] (I) and (HPhPip)(NCS).& nbsp;PhPip (II), were grown using the slow evaporation method. The characterization of both compounds was accomplished by means of different analytical techniques such as IR, TGA-DTA, and single X-ray diffraction. XRD showed that compounds (I) and (II) crystallized into triclinic and noncentrosymmetric orthorhombic systems, respectively. In Compound (I), the Co(II) ion is surrounded by four NCS-anions and shows a distorted tetrahedral coordination geometry. Crystal packing analysis indicates that the [Co(NCS)(4)](2) -anion and 1-phenylpiperazinium cation are linked together through N-H...S to form a graph set. Compound (II) presents an interesting 3-D network via N-H...N, C-H...S, and C-H...pi intermolecular interactions between HPhPip(+), NCS-, and PhPip, consolidating the stacking of the crystal. FT-IR was used to explore the modes of vibration of the different functional groups present in two compounds. A theoretical investigation has also been performed via DFT on the molecular structure of compounds, allowing the determination of the Mulliken charge distribution, the Molecular Electrostatic Potential maps, and the HOMO-LUMO diagrams. The Hirshfeld surface, two-dimensional fingerprint plots and enrichment ratio were investigated to indicate the important role of intermolecular interactions. The robust thermal stability of the two crystals was ensured by thermogravimetric-differential thermal analysis. Finally, the bacterial potency of two compounds has been surveyed. (C)& nbsp;2022 Elsevier B.V. All rights reserved.

Slow evaporation, at ambient temperature, reaction has produced a novel polymeric mercury (II) hybrid, ethylpyrazinium-tridecachloro-mercurate(II) monohydrate (C 6 H 9 N 2 )[Hg 6 Cl 13 ]·H 2 O. The atomic structure can be characterized as layers of [Hg 6 Cl 13 ] – anions, water molecules, and nitrogen atoms linked by O–H…Cl hydrogen bonds, with the organic cations positioned among the inorganic layers and linked by N–H…O and C–H…Cl H-Bonds. Hydrogen bond strength and inter-contacts quantification were discussed using Hirshfeld surface analysis. It shows that 46.1% of the crystal structure’s stability is due to hydrogen bonding interaction of type H…Cl/Cl…H. The SEM/EDX analyses were carried out. Through the use of infrared spectroscopy, the vibrational characteristics of the material were studied and the assignments were accomplished by help of DFT calculations. The electrical properties, such as HOMO and LUMO levels, have been described. Finally, TG–DTA analysis was used to investigate the thermal behavior. Graphical abstract

Slow evaporation, at ambient temperature, reaction has produced a novel polymeric mercury (II) hybrid, ethylpyrazinium-tridecachloro-mercurate(II) monohydrate (C6H9N2)[Hg6Cl13]·H2O. The atomic structure can be characterized as layers of [Hg6Cl13]– anions, water molecules, and nitrogen atoms linked by O–H…Cl hydrogen bonds, with the organic cations positioned among the inorganic layers and linked by N–H…O and C–H…Cl H-Bonds. Hydrogen bond strength and inter-contacts quantification were discussed using Hirshfeld surface analysis. It shows that 46.1% of the crystal structure’s stability is due to hydrogen bonding interaction of type H…Cl/Cl…H. The SEM/EDX analyses were carried out. Through the use of infrared spectroscopy, the vibrational characteristics of the material were studied and the assignments were accomplished by help of DFT calculations. The electrical properties, such as HOMO and LUMO levels, have been described. Finally, TG–DTA analysis was used to investigate the thermal behavior.

A new (C8H12N)2SnCl6.2H2O was isolated from a slow evaporation reaction at ambient temperature. The title compound crystallizes in the triclinic/P $$\overline{1}$$ space group, as determined by X-ray diffraction (XRD). The anions [SnCl6]2−and the H2O molecules are connected via O–H…Cl H–bonds to build up inorganic sheets extending on the plane (a, b) at z = 0 and the (C8H12N)+ cations are inserted between two successive layers and connect them through multiple H-bonds to make an infinite 3D structure. The intermolecular interactions were fully characterized using the Hirshfeld surface analysis, while the associated 2D fingerprints plots were generated to understand their contribution in building the solid-state architecture within the structure. Powder XRD was used to verify the purity of the crystalline sample phase. FT-IR and CP-MAS 13C NMR spectroscopy were used to investigate the vibrational modes and NMR characteristics. Moreover, the optical properties were investigated. The DFT calculations were utilized to explain these findings and determine the gap energy using the HOMO and LUMO energies. In addition, the XPS analysis was reported to analyze the surface chemistry. Finally, the thermal analysis by TG/DTA were performed, to determine its thermal behavior.

Synthesis, crystal structure and spectroscopic characterization of the new Cd(II) complex with the bidentate ligand 4,4'-dimethyl-2,2'-dipyridine (DMDPy), [CdI2(DMDPy)2], is reported. The cadmium cation is hexa-coordinated in a distorted octahedral configuration by four nitrogen atoms of two DMDPy ligands and two iodide anions. In the structural arrangement of the title compound, the different chemical entities are arranged in planes around z = n ± ¼. Intermolecular interactions were investigated by Hirshfeld surface and contact enrichment tools. Mulliken charge distribution, molecular electrostatic potential maps and HOMO/LUMO energy gaps were computed. Infrared spectroscopy was used to verify the functional groups present in the compound and to study their vibrational behavior in the crystalline state.

A novel organic–inorganic hybrid compound, bis(2-ethyl-6-methylanilinium) tetrachlorocadmate(II) [C 9 H 14 N] 2 CdCl 4 , has been prepared from an aqueous solution by slow evaporation at room temperature and characterized by various techniques, mainly single crystal X-ray diffraction. This compound belongs to the monoclinic space group P2 1 /c with the unit cell parameters: a  = 23.0418 (1), b  = 26.3393 (9), c  = 7.2196 (6)Å, β  = 96.9900 (16)° and Z  = 4. In the crystal structure, the inorganic entities consist of one-dimensional polymeric chains of Cd(1)Cl 6 octahedra alternating with Cd(2) 2 Cl 8 dimers. The organic cations are located between the inorganic species. The cohesion and stability of the crystal structure is maintained thanks to N–H…Cl hydrogen bond and π–π stacking interactions between neighboring aromatic cations. The intermolecular interactions in the crystal framework were analyzed by Hirshfeld surface and two-dimensional (2D) fingerprint plots. The 13 C and 15 N CP-MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. The title compound exhibited two fluorescence emissions at 310 and 617 nm in the solid state at room temperature. The theoretical computation was made by using the DFT method. Finally, the thermal behavior revealed that this compound is stable until 456 K.

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.

A new compound of cadmium (II), [(Cd(2,3-pdcH) 3 ) (Cd(H 2 O) 6 )], has been synthesized by reaction of 2,3-pyridine dicarboxylic anhydride with cadmium dichloride. The title compound has been characterized by X-ray crystallography and theoretical chemistry calculations. The new coordinated compound crystallizes in the trigonal space group P3 . Its crystal structure consists of two homoleptic cadmium species which are showing a distorted octahedral geometry, one with six water molecules and the other one with three organic ligands coordinated to cadmium by the nitrogen atom of the pyridine ring and one oxygen atom from the deprotonated dicarboxylic acid group. The different intermolecular interactions were defined by Hirshfeld surface analyses and described in terms of electrostatic energy. O-H…O hydrogen bonds between the water molecules and the carboxylate groups are formed and stabilized the crystal packing. Also, hydrophobic contacts consist between the pyridine cycle and the carboxylic/carboxylate functions. The HOMO and LUMO orbitals and the Molecular Electrostatic Potential maps were performed by the use of DFT theoretical calculations.

Two new complexes, [Cu(dimpyr)2(H2O)2](NO3)2.2H2O (1) and (Hamdimpy)2[CoCl4].H2O (2), with the monodentate ligand 2-amino-6-methylpyrimidin-4-(1H)-one (dimpyr) and the countercation 4-amino-2,6-dimetylpyrimidium (Hamdimpy), respectively, were prepared and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. In (1), the Cu(II) cation is tetracoordinated, in a square plan fashion, by two nitrogen atoms from the pyrimidine ring of the organic ligand and two oxygen atoms of two coordinated water molecules. In the atomic arrangement, the CuO2N2 square planes are interconnected via the formation of O-H…O hydrogen bonds involving both coordinated and free water molecules and NO3− nitrate anions to form inorganic layers parallel to the (a, b) plane at z = (2n + 1)/4. In (2), the central atom Co(II) is four-coordinated in a distorted tetrahedral fashion by four Cl− ions. The [CoCl4]2− tetrahedra are arranged parallel to the plane (1¯10) at x = (2n + 1)/2 and the organic cations are grafted between them by establishing with them hydrogen bonds of CH…Cl and NH…Cl types. The vibrational absorption bands were identified by infrared and Raman spectroscopy. Intermolecular interactions were investigated via Hirshfeld surfaces and electronic properties such as HOMO and LUMO energies were derived. The two compounds were characterized by thermal analysis to determine their thermal behavior with respect to temperature.

(C6H4NH3F)(HSO4)·H2O (I) and (C8H12N)(HSO4)·H2O (II) have been prepared by reaction of 2-fluoroaniline and 2,6-dimethylaniline, respectively, with acidic aqueous solution at room temperature. Molecular structures of these compounds were determined by single crystal X-ray diffraction analysis. Both sulfates crystallize in the monoclinic space group P21/c with Z=4. In both structures organic and inorganic (anion and H2O) moieties are separately stacked to form alternating layers parallel to the (a,c) plane in (I) and to the (b,c) plane in (II). The anionic and cationic layers are linked through N-H… O hydrogen bonds involving the aniline NH3+ groups. The enrichment ratio from the Hirshfeld surface analysis was used to investigate which kind of contacts is over-or under-represented in the crystal packing. These two new salts were also characterized by solid-state 13C CP-MAS NMR spectroscopy and by infrared spectroscopy. NMR peaks were attributed with the help of DFT calculations. Moreover, electronic properties such as HOMO and LUMO energies were determined.

The new organic salt 2,5-di-tert-butylanilinuim chloride [C 14 H 24 N]Cl was obtained from an aqueous solution by slow evaporation at room temperature and characterized by various techniques, mainly crystal X-ray diffraction. This title compound crystallized in the monoclinic system with space group P2 1/ c. The atomic arrangement can be described by hybrid pillars running along the c -axis. The crystal packing is stabilized by N–H…Cl and C–H…Cl hydrogen bonds to form a three-dimensional network. The intermolecular interactions were investigated by Hirshfeld surfaces and the associated 2D fingerprint plots. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and were also calculated by density functional theory (DFT). The optical property of the crystal was studied using solid-state UV–visible and photoluminescence spectroscopy. The study also presents the results of the DTA thermal analysis.

A novel hybrid organic-inorganic molecular solid, 1-(4-ethoxyphenyl)piperazinium (1-4MPPip) tetra(isothiocyanate)cobalt monohydrate (1-4MPPip)(4)[Co(NCS)(4)](2) center dot H2O (I), was prepared using a slow evaporation growth technique at room temperature and characterized by elemental analysis, X-ray crystal structure, spectroscopic and computational studies. The crystal structural analysis reveals that the solid crystallizes in the triclinic space group P (1) over bar. The [Co(NCS)(4)](2-) anions are arranged in pairs along the c-axis direction to form anionic layers parallel to the (a,c) plane. Intermolecular interactions were investigated by Hirshfeld surfaces and contact enrichment tools. The organic entities are grouped into dimers through weak interactions OW-H center dot center dot center dot N and OW-H center dot center dot center dot O generated by the water molecules. The robustness of the crystal is also enhanced by C-H center dot center dot center dot pi and C-H center dot center dot center dot S intermolecular interactions. Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. The vibrational absorption bands were identified by infrared spectroscopy. The solid-state UV-Visible absorption spectrum of the title compound was obtained at room temperature in order to spotlight the optical properties. (C) 2021 Elsevier B.V. All rights reserved.

The chemical preparation, characterization by single-crystal X-ray diffraction, elemental analysis and IR spectroscopy of the new Fe(III) complex (C5H7.50N3O)2[FeCl4] are reported. The Fe(III) cation is four-coordinated, in tetrahedral fashion, by four chlorine atoms. The [FeCl4]− tetrahedra are located parallel to the (a, b) plane at z = ¼ (2n + 1) between layers of organic cations (C5H7.50N3O)2+. The FeCl4 moieties are inserted between these planes by establishing N–H...Cl and C–H…Cl hydrogen bonds generated by amino and methyl groups as donors and Cl− anions as acceptors to form a three-dimensional network. The organic groups are linked together by N–H...N hydrogen bonds to form chains extending along the [110] direction. These chains are arranged in planes parallel to (a, b) at z = ½n. Intermolecular contacts on the Hirshfeld surface were investigated statistically. The most favored and stabilizing contacts are the strong (N–H…Cl−, N–H…N) hydrogen bonds as well as the weaker ones C–H…Cl−. The vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were also derived.

A new 1-D polymeric zinc(II) complex derived from the neutral bidentate 2-amino-4,6-dimethoxypyrimidine ligand of formula [Zn2Cl4(C6H9N3O2)(2)](n) has been prepared and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. The Zn(II) cations are tetra-coordinated, in a tetrahedral fashion, by two nitrogen atoms from the pyrimidine ring of the organic ligand and two chloride anions. In the atomic arrangement, the bridge bidentate 2-amino-4,6-dimethoxypyrimidine ligands and the tetra-connected Zn centers link each other to give a 1-D corrugated chain with molecular formula [Zn2Cl4(C6H9N3O2)(2)](n) running along the b-axis direction. These chains, located at z = (2n+1)/4, are interconnected via C-H center dot center dot center dot Cl- hydrogen bonds to form layers parallel to the (a, c) plane and crossing the unit cell at y = 1/2. These layers are, in turn, connected to each other via C-H center dot center dot center dot Cl- hydrogen bonds to form a three-dimensional supramolecular network. Intermolecular interactions were investigated by Hirshfeld surfaces. The two independent organic ligands show very similar contacts and electrostatic environments. Electronic properties such as HOMO and LUMO energies were derived. The vibrational absorption bands were identified by infrared spectroscopy. This compound was also characterized by thermal analysis to determine its thermal behavior. (C) 2020 Elsevier B.V. All rights reserved.

Bis(2-amino-4-methylpyrimidinium) hexachlorodicuprate(II), (C5H8N3)2[Cu2Cl6], contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to two bridging Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6]2− dimer units. In the crystal, cations and anions are connected by N–H···Cl and C–H···Cl hydrogen bonds into layers parallel to ( $$10\bar{2}$$ ). Hirshfeld surface analyses and fingerprint plots are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The vibrational absorption bands were identified by infrared spectroscopy.

The structure of the new salt 1-(o-tolyl)biguanidium chloride, C9H14N5+·Cl-, has been determined by single-crystal X-ray diffraction. The salt crystallizes in the monoclinic space group C2/c. In this structure, the chloride and biguanidium hydrophilic ions are mostly connected to each other via N-H...N and N-H...Cl hydrogen bonds to form layers parallel to the ab plane around y = 1/3 and y = 2/3. The 2-methylbenzyl groups form layers between these layers around y = 0 and y = 1/2, with the methyl group forming C-H...π interactions with the aromatic ring. Intermolecular interactions on the Hirshfeld surface were investigated in terms of contact enrichment and electrostatic energy, and confirm the role of strong hydrogen bonds along with hydrophobic interactions. A correlation between electrostatic energy and contact enrichment is found only for the strongly attractive (N-H...Cl-) and repulsive contacts. Electrostatic energies between ions reveal that the interacting biguanidium cation pairs are repulsive and that the crystal is maintained by attractive cation...Cl- dimers. The vibrational absorption bands were identified by IR spectroscopy.