Crystal structure analysis,Hirshfeld surface analysis,spectral investigations (FT-IR,FT-R), DFT calculations,ADMET studies and molecular docking of 3H-Methyl-1H-pyrazole-1-carboxamide (3MPC)

On 3H-Methyl-1H-pyrazole-1-carboxamide (3MPC), Single crystal XRD, Fourier Transform Infrared Spectroscopy, Fourier Transform Raman Spectroscopy, Molecular Electrostatic Potential, Density function theoretical analysis and Molecular docking analysis are conducted. The target protein docking experiments revealed that the small molecule (MET) is a good molecule that docks well with several Nav channel 1 targets. Molecular Electrostatic Potential (MEP) aids in the optimization of protein-ligand electrostatic interactions. The molecular surface and hydrogen bonding interactions in the 3MPC crystal structure were located and analyzed using a fingerprint plot and Hirshfeld Surfaces. DFT–B3LYP calculations with the 6-31G (d,p) basis set are used to establish the optimised structure of the MET molecule, and the measured vibrational frequencies are compared to experimental values. The parameters of absorption, distribution, metabolism, excretion (ADME) and toxic (Tox) were assessed using the online server preADMET.     

Computational,structural, spectral,optical and Hirshfeld surface analysis of (E)-2-(3,4,5-trimethoxybenzylidene) hydrazinecarbothioamide (ETMBHC): Third order NLO single crystal

By using a slow evaporation solution growth technique, single crystals of (E)-2-(3,4,5-trimethoxybenzylidene) hydrazine carbothioamide (ETMBHC) have been produced. The crystalline compound has the following properties: a = 7.471 (3), b = 9.705 (4), c = 11.168 (4), = 73.200(11)°, = 70.633 (10)°, = 70.334 (10)°; it belongs to the triclinic system with space group P. The ETMBHC chemical is a member of the P-1 triclinic system. Fourier transformations and Fourier transform infrared (FT-IR) The functional groups have been identified by Raman spectrum research. To understand how charge transfer occurs inside molecules and to establish that the title crystal is appropriate for NLO applications, the HOMO and LUMO energies for the grown crystal were computed. TGA-DTG analysis was used to study the melting point and thermal stability. Z-scan analyses were used to determine the grown crystal's nonlinear absorption coefficient and third-order nonlinear refractive index.     

Crystal growth,spectral characterization and structural studies of a luminescent coordination polymer of calcium(II) complex of benzilic acid

Single crystals of a new calcium(II) complex of benzilic acid, [Ca(C₁₄H₁₁O₃)₂(C₁₄H₁₂O₃)₂] have been successfully grown by gel diffusion technique at room temperature. Single crystal X-ray diffraction study reveals that the compound belongs to orthorhombic system with space group Fddd. The adjacent CaO₈ units are linked via O–H–O interaction to form one dimensional polymeric chains. The extensive hydrogen bonding interactions lead to a supramolecular structure. The grown crystals were further characterized by elemental analysis, FT-IR, UV–Visible, thermogravimetric, powder X-ray diffraction and solid state photoluminescence studies.     

Exploiting the versatility of pyridyl ligands for the preparation of diorganotin (IV) adducts: spectral,crystallographic and Hirshfeld surface analysis studies

Diorganotin (IV) complexes SnR₂X₂ (R = Me, Ph; X = Cl, NCS) form a series of versatile complexes when react with bidentate substituted pyridyl ligands. The reaction of dimethyltin dichloride with 5,5′‐dimethyl‐2,2′‐bipyridine (5,5′‐Me₂bpy) resulted in the formation of [SnMe₂Cl₂(5,5′‐Me₂bpy)] ( 1 ). Moreover, the reaction of SnMe₂(NSC)₂ with 4,4′‐di‐tert‐butyl‐2,2′‐bipyridine (bu₂bpy), 1,10‐phenanthroline (phen) and 4,7‐diphenyl‐1,10‐phenanthroline (bphen) affords the hexa‐coordinated complexes [SnMe₂(NCS)₂(bu₂bpy)] ( 2 ), [SnMe₂(NCS)₂(phen)] ( 3 ) and [SnMe₂(NCS)₂(bphen)] ( 4 ), respectively. The resulting complexes have been characterized using elemental analysis, IR, multinuclear NMR (¹H, ¹³C, ¹¹⁹Sn) and DEPT‐135^° NMR spectroscopy. On the other hand, the reaction of diphenyltin dichloride with 2,2′‐biquinoline (biq) and 4,7‐phenantroline (4,7‐phen) led to the formation of polymeric complexes of [SnPh₂Cl₂(4,7‐phen)]_n ( 5 ) and [SnPh₂Cl₂(biq)]_n ( 6 ). The NMR spectra, however, reveal the ligand lability in solution and suggest a coordination number of 5 . The X‐ray crystal structures of complexes [SnMe₂Cl₂(5,5′‐Me₂bpy)] ( 1 ), [SnMe₂(NCS)₂(bu₂bpy)] ( 2 ) and [SnMe₂(NCS)₂(bphen)] ( 4 ) have been determined which reveal that the geometry around the tin atom is distorted octahedral with trans‐[SnMe₂] configuration. Interestingly, the crystal structure of (H₂biq)₂[SnPh₂Cl₄]?2CHCl₃ ( 7 ) was characterized by X‐ray crystallography from a chloroform solution of [SnPh₂Cl₂(biq)]_n ( 6 ) indicating the formation of doubly protonated [H₂biq]⁺ and [Ph₂SnCl₄]^2? which are stabilized by a network of hydrogen bonds with a feature of trans‐[SnPh₂]. The 3D Hirshfeld surface analysis and 2D fingerprint maps were used for quantitative mapping out of the intermolecular interactions for 1 , 2 , 4 and 7 which show the presence of π‐π and hydrogen bonding interactions which are associated between donor and acceptor atoms (N, S, Cl) in the solid state.     

Crystal structure and solid state computational (DFT/Hirshfeld surface) study for probing a new efficient and recyclable oxidation reagent, 1,2-ethandiylbis(triphenylphosphonium) peroxodisulfate dihydrate

A new, efficient and recyclable reagent, 1,2-Ethandiylbis(triphenylphosphonium) peroxodisulfate dihydrate, for the oxidation of benzylic alcohols has been synthesized and characterized by IR, NMR spectroscopy, and single crystal X-ray crystallography. Using the title compound, the results indicate that the oxidation reactions are rapid, take place under mild reaction conditions, easily to work-up and high yielding. The Hirshfeld surface and associated finger print plots were derived from the X-ray structure to visualize the significant nonclassical C-H ??? O/π interactions in the crystal packing. The geometry, vibrational spectroscopy and electronic properties of the bis(triphenylphosphonium) dication have also been investigated by various DFT computational methods.     

Synthesis,structural and theoretical investigations on 3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenyl}methyl)-2-phenylpropanedioate

Because bioactive ester derivatives are important pharmacophores, the current study focuses on the synthesis and evaluation of their pharmacological activity. In this case, novel 1,3-diethyl 2-(4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenylmethyl)-2-phenylpropanedioate (C₃₆H₄₂O₈) was synthesized in good yield. Elemental analysis, mass spectroscopy, FT-IR and NMR spectroscopy are used to analyse the compound. The X-ray diffraction examination of a single crystal indicates that the molecular structure crystallises in the monoclinic space group P21/n, with half of the molecule being crystallographically unique (Z' = 0.5) with Z = 2. Surprisingly, the inversion centre is located at the centre of the methyl-substituted benzene ring, which generates the entire molecule via symmetry operation. Crystallographic and computational chemistry technologies are used to examine the nature and strength of intermolecular interactions amongst inversion-related dimers (Hirshfeld surface, energy framework, QTAIM and NCI analysis). Koopman's approximation was used to calculate the frontier molecular orbitals, HOMO-LUMO energy gap, and associated reactive parameters. Furthermore, molecular docking experiments demonstrated the compound with Antieczematic proteins as well as protein-ligand interactions, hydrogen bond interactions are delibrated.     

A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure,HSA/DFT/XRD and cytotoxicity

This study reports the synthesis, characterization and importance of a novel diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate (MQOAHM). Two independent molecular structures of the disordered MQOAHM have been established by XRD?single?crystal analysis in a ratio of 0.596(3)/0.404(3), MQOAHM (a) and MQOAHM (b), respectively. MQOAHM was characterized by means of various spectroscopic tools ESI-MS, IR, ¹H &¹³C NMR analyses. Density Functional Theory (DFT) method, B3LYP, 6–311++G(d,p) basis set was used to optimize MQOAHM molecule. The obtained theoretical structure and experimental structure were superimposed on each other, and the correlation between them was calculated. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) were created, and the energy gap between these orbitals was calculated. For analyzing intermolecular interactions, Molecular Electrostatic Potential (MEP) and Hirshfeld Surface Analysis were studied. For a fair comparative study, the two forms of the title compound were docked together with 18 approved drugs and N3 under precisely the same conditions. The disordered molecule structure's binding scores against 7BQY were ?7.0 and ?6.9 kcal/mol^?1 for MQOAHM (a) and MQOAHM (b), respectively. Both the forms show almost identical superimposed structures and scores indicating that the disorder of the molecule, in this study, has no obvious effect. The high binding score of the molecule was attributed to the multi-hydrogen bond and hydrophobic interactions between the ligand and the receptor's active amino acid residues. Worth pointing out here that the aim of using the free energy in Silico molecular docking approach is to rank the title molecule compared to the wide range of approved drugs and a well-established ligand N3. The binding scores of all the molecules used in this study are ranged from ?9.9 to ?4.5 kcal/mol^?1. These results and the supporting statistical analyses suggest that this malonate-based ligand merits further research in the context of possible therapeutic agents for COVID-19. Cheap computational techniques, PASS, Way2drug and ADMET, online software tools, were used in this study to uncover the title compound's potential biological activities and cytotoxicity.     

Structural, spectral, linear and nonlinear optical properties of new nonlinear optical L-histidinium trichloroacetate crystals

Single crystals of a new histidinium salt: L-histidinium trichloroacetate {abbreviated as LHTCA; [(C(3)N(2)H(4))CH(2)CH(NH(3))(CO(2))](+)CCl(3)COO(-)} were grown by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in a non-centrosymmetric space group P2(1) of monoclinic system with cell parameters a=5.4505(18) A, b=25.769(8) A, c=9.210(2) A and beta=99.98(2) degrees. The vibrational structure of the compound confirms the presence of various functional groups in the molecule. The UV-vis-NIR spectrum shows a good transparency in the whole of the region from ultraviolet to near IR. The Kurtz powder SHG measurement confirms the frequency doubling of the crystal. Thermal behaviour of the crystals has been investigated by DSC analysis. These preliminary results suggest that LHTCA crystal can act as a potential and promising candidate for frequency doubling applications even from the near UV region to the near IR.     

Two novel trinuclear cluster-based coordination polymers with 2,6-Di-imidazol-1-yl-pyridine: solvothermal syntheses,crystal structures,properties and Hirshfeld surface analysis

Two novel trinuclear cluster-based coordination polymers {[M₃(dip)(AcO)₆]·(X)}_n (1, M = Cu, X = CH₃OH; 2, M = Co, X = 2H₂O) (dip is 2,6-Di-imidazol-1-yl-pyridine), have been synthesised and structurally determined by single crystal X-ray diffraction, element analysis. Crystallographic unit of 1 consists of three Cu(II), six acetic ions, one dip ligand and one methanol molecule, which formed 1D chain through acetic bridges. The 1D chain further constructed 2-D network through dip ligand bridge which formed 3-D network through π···π interaction. Crystallographic unit of 2 consists of three Co(II), six acetic ions, one dip ligand and two water molecules. The trinuclear unit further formed a dimmer through dip ligand bridge which constructed 1-D through dip ligand bridge. The 1D chain further constructed 2-D network through π···π interaction. IR and UV–vis spectrum properties of 1 and 2 were studied. In addition, Hirshfeld surface analysis was also studied for 1.     

Synthesis,structural elucidation,characterization and theoretical DFT study of 1‐(o‐tolyl)biguanidium chloride

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 = and y = . The 2‐methylbenzyl groups form layers between these layers around y = 0 and y = , 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.     

Synthesis,Crystal Structure and Nonlinear Optical Properties of Nickel（Ⅱ） Complex with Schiff—base Ligand

1 INTRODUCTION Recently, the transition metal complexes and inorganic clusters have also been investigated as promising nonlinear optical materials[1～3]. In our past work, much more efforts have been made to find potential nonlinear optical derived from thiosemicarbazone and dithio-carbazates[4]. As a continuous study on new nonlinear optical materials among the -electron delocalized systems con- taining mixed sulfur and nitrogen donors[5, 6], we report herein the crystal structure and…     

Synthesis,crystal structure,and spectral analysis of a 1-D Mn(II) coordination polymer

A manganese(II) coordination polymer [Mn(TMB)₂?·?H₂O] _n (1) (HTMB?=?3,4,5-trimethoxybenzoic acid) has been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, elemental analysis, powder X-ray diffraction analysis, spectroscopic (IR, solid state UV-Vis), and thermal methods. The crystal belongs to orthorhombic system, space group P2₁2₁2₁, with cell parameters a?=?7.3001(8), b?=?11.4146(13), c?=?27.053(3)?Å, α?=?β?=?γ?=?90°, V?=?2254.3(4)?ų, Z?=?4. In 1, TMB in two different coordination modes bridges six-coordinate manganese(II) centers forming a 1-D infinite chain coordination framework. The spectral and thermal properties of the complexes have also been studied.     

Crystal structure,vibrational studies,optical properties,and Hirshfeld surface analysis of (C5H6N5)2[Cr2O7]

Single crystals of a new organic–inorganic compound, (C₅H₆N₅)₂Cr₂O₇ (1), adeninium dichromate, were grown by the slow evaporation technique and characterized by X-ray diffraction, infrared absorption, and the optical properties were also investigated by UV-vis absorption spectroscopy. The compound crystallizes in the triclinic system and P-1 space group with a = 11.6850(2) Å, b = 11.7531(5) Å, c = 14.5603(7) Å, α = 83.956(3)°, β = 70.481(4)°, γ = 61.863(2)°, V = 1658.70(12) Å³. The structure of the compound consists of four adeninium, (C₅H₅N₂)⁺, cations, and two dichromate dianions with all the atoms situated in general positions. Each dichromate anion is formed by two tetrahedral CrO₄ joined through shared O atoms and are linked to the cations with several weak hydrogen bonding interactions resulting in an extended network. 3-D Hirshfeld surface analysis and 2-D fingerprint plots indicate that the packing is dominated by H?O/O?H and H?N/N?H contacts.     

Modification in structural,optical, morphological,and electrical properties of zinc oxide (ZnO) nanoparticles (NPs) by metal (Ni,Co) dopants for electronic device applications

In the present work, Zinc Oxide (ZnO) nanoparticles (NPs) were synthesized by the chemical co-precipitation method using Zinc Chloride as the initial chemical, while Nickel and Cobalt chloride as dopants. Phase identification of metal (Ni, Co) doped Zinc Oxide nanoparticles (NPs) was observed using x-ray diffraction (XRD). The small lattice distortion or phase changes appeared due to shifting of diffraction angles peaks towards larger angle in ZnO are corresponded to metal (Ni, Co) dopant. The average crystallite size appears to decrement in NP size from 7.67 nm to 6.52 nm and 5.35 nm to 5.17 nm with increasing 5 % to 80 % of metal (Ni, Co) dopant respectively. The optical characteristics, including the absorption spectra of the prepared sample were observed through UV–Vis spectroscopy, Meanwhile SEM confirmed the observation of composition change in specimen with metal (Ni, Co) dopant concentration. The bandgap value was also found decrement 5.23 eV to 5.05 eV with increment of metal (Ni, Co) dopant concentration. The functional groups were measured by Fourier transformation infrared spectroscopy (FTIR). FTIR peaks found the metal (Ni, Co) doped ZnO with the vibration mode of (Zn²⁺ –O^2?) ions due to the increment of dopant concentrations. Furthermore, electrical results show the ohmic behavior of prepared samples. These findings indicate the possibility of tuning optical, structural and electrical properties of metal (Ni, Co) doped ZnO with various dopant concentrations of Nickel and will have great potential to find application in optoelectronic devices.     

Crystal growth, thermal and optical studies on a semiorganic nonlinear optical material for blue-green laser generation

The semiorganic nonlinear optical material l-histidine bromide (l-HB) has been synthesized in aqueous solution and characterized by FT-IR, FT-Raman and FT-NMR spectroscopic techniques. The single crystals with dimensions 9mm x 4mm x 3mm were grown by slow evaporation techniques. The grown crystals were subjected to single crystal X-ray diffraction to determine the unit cell dimensions. The thermal stability of the grown crystal was analyzed by thermogravimetric (TG), differential thermal (DT) and differential scanning calorimetric (DSC) analyses. The UV-vis transmittance spectrum shows that it has a good optical transmittance in the entire visible region with the lower cutoff wavelength at 220 nm. The SHG conversion efficiency and laser damage threshold were measured using a Nd:YAG laser (1064 nm). The optical birefringence was measured in the visible region as a function of temperature in the range 30-150 degrees C by interference technique.     

Crystal growth, structural, optical, spectral and thermal studies of tris(L-phenylalanine)L-phenylalaninium nitrate: a new organic nonlinear optical material

Tris(L-phenylalanine)L-phenylalaninium nitrate, C(9)H(12)NO(2)(+)·NO(3)(-)·3C(9)H(11)NO(2) (TPLPN), a new organic nonlinear optical material was grown from aqueous solution by slow evaporation solution growth at room temperature. The grown crystals were subjected to powder X-ray diffraction and single crystal X-ray diffraction studies to confirm the crystalline nature and crystal structure. The modes of vibration of different molecular groups present in TPLPN have been identified by FTIR spectral analysis. The presence of hydrogen and carbon in the grown crystal were confirmed by using proton and carbon nuclear magnetic resonance (NMR) spectral analyses. The optical transmission spectral study establishes good transmitting ability of the crystal in the entire visible region. The thermogravimetric (TG) and differential thermal analyses (DTA) were carried out to understand the thermal stability of the sample. The nonlinear optical property of the compound observed using Kurtz powder second harmonic generation test assets the suitability of the grown material for the frequency conversion of laser radiation of Nd:YAG.     

2D氢键网络镉配合物Cd(pyridine-2-sulfonato)2(H2O)2和锌配合物Zn(pyridine-2-sulfonato)2(H2O)2的合成和晶体结构

合成了镉的吡啶-2-磺酸配合物Cd(C5H4NSO3)2(H2O)2 1和锌的吡啶-2-磺酸配合物Zn(C5H4NSO3)2(H2O)2 2。 研究表明, 2个化合物属异质同晶, 均属单斜晶系, 空间群为C2/c. 化合物1晶胞参数为:a = 13.7671(5), b = 7.2778(3), c = 16.1559(9) ? b = 106.656(3)? V = 1550.8(1) 3, Z = 4, Dc = 1.990 g/cm3, m =1.719 mm-1, F(000) = 920, R = 0.0225, wR = 0.0584, 共收集到1759个独立衍射点, 其中I≥2(I)的可观测点为1681个;化合物2晶胞参数为:a = 13.711(1), b = 7.1451(9), c = 15.972(1) , b =107.079(5)? V = 1495.7(3) 3, Z = 4, Dc = 1.855 g/cm3, m = 1.964 mm-1, F(000) = 848, R = 0.0310, wR = 0.0831, 共收集到1707个独立衍射点, 其中I≥2(I)的可观测点为1592个。在2个标题配合物中, Cd2+离子(或Zn2+离子)由2个吡啶-2-磺酸中的2个氮和2个氧以及2个水分子中的2个氧配位形成畸变的N2O4八面体配位构型。每个配合物分子具有晶体学2次旋转轴对称性。配合物分子之间通过许多OH(配位水分子)LO(未配位磺酸根)氢键联结成二维结构网络。     

两种1,2,3-三唑衍生物的配合物合成策略:晶体结构和表面分析

在不同反应条件下反应得到了两种1,2,3-三唑衍生物的配合物[Co（H₂O）₆][Co（L¹）₃]₂·4H₂O（1）和Cu（L²）₂（2）（HL¹=5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid;HL²=1-（4-iodophenyl）-5-methyl-1H-1,2,3-triazole-4-carboxylic acid）。通过X射线单晶衍射和红外光谱确定了晶体结构,同时对配合物1和2进行了表面作用分析（Hirshfeld surface analysis）,在二维指纹图谱中可以清楚的看到配合物中的主要分子间作用。