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Crystallization of a multi-component molecular crystal that consists of chloranilic acid with THF as solvate afforded the general formula C6H2O4Cl2·THF. Its crystal structure is new and reveals new example of cooperative lone pair–π interactions (oxygen of THF to centroid of chloranilic distance of 3.258 Å) beside others (e.g., hydrogen bonding OH···O) with new experimental evidence of receptor/solvent as a lone pair donor. This has been supported by computational methods, mainly, DFT and RIMP2 levels of theory (?48.3 kJ/mol). In addition, several potential curve surfaces are obtained to test the strength and type of every notable interaction in the lattice. 相似文献
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Muhammad Nadeem Akhtar Sadia Tahir Masaaki Sadakiyo Muhammad Farooq Warsi Murad A. AlDamen You Song 《Transition Metal Chemistry》2017,42(7):635-641
A coordination polymer of formula [Cu(μ 1,3-N3)2(imH)2] n (1) has been synthesized by reaction of Cu(NO3)2 with imidazole and sodium azide in CH3OH/CH3CN. The complex was characterized by FTIR, elemental analysis, powder diffraction, thermogravimetric analysis, magnetic measurements, and single-crystal X-ray diffraction. The X-ray crystal structure shows that the Cu(II) centers have a distorted octahedral coordination geometry, being coordinated by two imidazole ligands at the trans positions. Each azide links two [Cu(imH)2]2+ units to form 1D zigzag chains. Variable-temperature magnetic susceptibility studies at low field reveal dominant intrachain ferromagnetic/antiferromagnetic interactions. Using a model with n = 10, the coupling parameters J AF = ?2.95 and J F = 17.99 with g = 2.12 have been determined. 相似文献
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A single crystal X-ray diffraction study of 1-(1-naphthyl)-2-thiourea (1) C11H10N2S indicates crystallization in the monoclinic space group C2/c, Z = 8, with unit cell parameters a = 15.3864(14) Å, b = 7.6090(7) Å, c = 17.0836(16) Å, β = 91.7420(30)°. In the crystal structure, two components of 1 are connected via intermolecular NH...S hydrogen bonds (the N...S distance of 3.371 Å). In 1 there is an NH...π interaction (with the N...π distance of 3.804 Å and a possible N-H...π distance of 3.196 Å). The calculations of 1 at the B3LYP/cc-pVTZ, RHF/cc-pVTZ, RIMP2/cc-pVDZ, and RIMP2/cc-pVTZ levels of theory can almost reproduce the X-ray geometry. In addition, the binding energies of a dimer of 1 calculated by RIMP2 using the cc-pVDZ and cc-pVTZ corrected BSSE basis sets are ?36.1 kJ/mol and ?41.7 kJ/mol. The results suggest that complex 1 is significantly important for the attractive intermolecular interaction in 1. 相似文献
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Akhtar Muhammad Nadeem AlDamen Murad A. Zierkiewicz Wiktor Michalczyk Mariusz Khalid Muhammad Idrisi Mantasha Shahid M. 《Research on Chemical Intermediates》2020,46(9):4155-4171
Research on Chemical Intermediates - Reaction of FeCl2·4H2O, NaN3 and N,N′-bis(2-hydroxyethyl)-ethylenediamine (heenH2) in a CH3CN/CH2Cl2 solution resulted in a dinuclear complex,... 相似文献
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AlDamen Murad A. Juwhari Hassan K. Al-zuheiri Aya M. Alnazer Louy A. 《Crystallography Reports》2017,62(7):1160-1164
Crystallography Reports - Single crystal of Li[UO2(CH3COO)3]3[Co(H2O)6] was prepared and found to crystallize in the monoclinic crystal system in the sp. gr. C2/c, with Z = 2, and unit cell... 相似文献
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Kamal Sweidan Murad A. AlDamen C. Maichle-Mößmer Mohammad S. Mubarak 《Journal of chemical crystallography》2012,42(5):427-431
Abstract
5-[(Diethylammonio)methyl]-1,3-diethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate (3) was obtained in good yield from the reaction of 1,3-diethyl-6-oxo-5-(1-pyridiniumylmethyl)-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate (2) and diethylamine. The crystal structure of 3 and thermodynamic calculations pertaining to that structure are discussed. The obtained product was characterized using different techniques including single crystal X-ray diffraction, NMR spectroscopy and uni (bi)-molecular systems in gaseous phase. Compound 3 crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 13.3701(11) ?, b = 10.9983(7) ?, c = 20.8855(15) ?, β = 105.448(6)°, V = 2960.2(15) ?, Z = 8. 相似文献10.
In this paper, we present a mixed valence f–d Ce6Mn 4 III compound having formula [Ce 6 IV Mn 4 III (μ4-O)4 (μ3-O)4(O2CtBu)12(ea)4(OAc)4]·H2O (1), which is obtained by the reaction of hydrated lanthanide nitrate, pivalic acid, and ethanolamine in MeCN as a solvent. The single crystal X-ray diffraction analysis demonstrates that the central core consists of an octahedron with four triangular pyramids added to four related faces or as an octahedron encapsulated in a tetragon. The fitting of magnetization data using the anisotropic model gives D = 2.13 cm–1 and g = 1.97 (D is the axial zero-field splitting parameter). 相似文献