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Crystallography Reports - Large study of theoretical calculations for the hybrid organic-inorganic heteropolyoxometalate (C6H8N)5[HAs2Mo6O26(H2O)]⋅3H2O (1) is reported. The results of... 相似文献
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Investigation of the Crystal Structure,Characterization, Hirshfeld Surface,and Theoretical Study of (C6H14N)5[HP2Mo5O23]·4H2O
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The synthesis of an organoammonium diphosphopentamolybdates(VI), (C6H14N)5[HP2Mo5O23] · 4H2O ( 1 ), is reportet. The molecular structure and spectroscopic analysis were performed using experimental techniques like X‐ray diffraction, FT‐IR, and UV/Vis. The single crystal analysis of the title compound shows that the compound crystallizes in the monoclinic crystal system with space group P21/c and cell constants of a = 12.7934(2) Å, b = 14.8145(2) Å, c = 27.2637(5) Å, and β = 92.9298(14)°. The Hirshfeld surfaces and the associated 2D fingerprint plots were investigated to study the intermolecular interactions in the crystal packing and this study has confirmed that the hydrogen bonding interactions play a dominating role in the stability of crystal structure. The theoretical calculations were done using PM3 semi‐empirical model and several properties were studied. 相似文献
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Ali Harchani Damian Trzybiski Sylwia Pawldzio Krzysztof Wo
niak Amor Haddad 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(2):128-134
The crystal structure and the results of theoretical calculations for the new organoarsenate salt o‐anisidinium dihydroarsenate (systematic name: 2‐methoxyanilinium dihydrogen arsenate), C7H10NO+·H2AsO4?, are reported. The salt, crystallizing in the triclinic space group P, was synthesized using a solution method and was characterized by single‐crystal X‐ray diffraction analysis. It possesses a layered supramolecular architecture in the crystal. The intermolecular interactions were studied using Hirshfeld surface analysis which confirmed that hydrogen bonds and H…H contacts play dominant roles in the crystal structure of the investigated system. An analysis of the electronic structure and molecular modelling using charge distribution confirms the good electrophilic reactivity of the title compound. 相似文献
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A new organic chloride nitrate compound, (C6H8N)2ClNO3 ( 1 ) was obtained from reacting Bi(NO3)3 · 2H2O with aniline and HCl. Crystals of X‐ray diffraction quality were grown from aqueous solution. The molecular structure [space group P1 ; unit cell constants: a = 8.4176(14) Å, b = 9.6482(18) Å, c = 10.0363(16) Å, α = 62.993(7)°, β = 86.798(7)°, γ = 72.999(8)°], derived by single‐crystal X‐ray diffraction, comprises of two aniline protonated cations, one chlorine anion, and one disordered nitrate anion. The study of intermolecular interactions using Hirshfeld Surface analysis confirmed that the hydrogen bonds: Cl ··· H, O ··· H/O ··· H, O ··· O and H ··· H contacts play dominant role in the formation of the crystal structure. The analysis of electronic structure and the molecular modelling of four different disorder configurations classify this compound as semiconductors and confirms its good nucleophilic reactivity. 相似文献
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Crystallography Reports - A large theoretical study of three hybrid inorganic-organic polyoxoselenomolybdate-based systems (C7H10N)4[Se2Mo5O21]⋅5H2O (1), (C6H8N)4[Se2Mo5O21]⋅7H2O (2)... 相似文献
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A new diphosphopentamolybdate(VI) K5[HP2Mo5O23] · 10H2O has been prepared employing solution method and characterized by single crystal X-ray diffraction, energy dispersive analysis, infrared spectroscopy, thermal stability analysis, cyclic voltammetry analysis, and ultraviolet visible spectroscopy. The compound crystallizes in the orthorhombic sp. gr. Pcab: a = 15.9661(10) Å, b = 19.0832(10) Å, c = 20.0970(9) Å, V = 6123.27(10) Å3, Z = 8. The crystal structure contains the polyanion units [HP2Mo5O23]5– around the potassium cations and lattice water. The [HP2Mo5O23]5– subunits are connected together through K?O?Mo bridges and hydrogen bonds. The crystal shape morphology was simulated using the Bravais–Friedel–Donnay–Harker model. 相似文献
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Eliska Skorepova Ali Harchani Mohamed Mongi Ftini Michal Duek Amor Haddad 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(2):164-169
The crystal structure, Hirshfeld surface analysis and spectroscopic analysis of a new polyoxometalate (POM) compound, namely, nonakis(2‐methoxyaniline) bis(diphosphopentamolybdate) trihydrate, (C7H9NO)9[P2Mo5O23]2·3H2O, is reported. The title compound was synthesized using the solution method and was structurally characterized by single‐crystal X‐ray diffraction, which revealed P symmetry. A study of the intermolecular interactions using Hirshfeld surface analysis confirmed that the hydrogen‐bonding interactions play the dominant role in the stability of the crystal structure. The refinement was complicated by extensive disorder affecting 11 of the 16 ions and molecules in the asymmetric unit. IR and UV–Vis spectroscopic techniques were used to identify the vibrational modes and to classify this compound as an insulator. 相似文献
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