作者:
Wang Jian-Qiu;Zhang Fu-Xing;Kuang Dai-Zhi*;Feng Yong-Lan;Zhang Zhi-Jian;...
期刊:
Chinese Journal of Structural Chemistry,2009年28(5):597-601 ISSN:0254-5861
通讯作者:
Kuang Dai-Zhi
作者机构:
[Feng Yong-Lan; Kuang Dai-Zhi; Zhang Fu-Xing; Xu Zhi-Feng; Wang Jian-Qiu] Hengyang Normal Univ, Hunan Key Lab Funct Organomet Mat, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.;[Zhang Zhi-Jian] Hengyang Normal Univ, Dept Life Sci, Hengyang 421008, Hunan, Peoples R China.
通讯机构:
[Kuang Dai-Zhi] H;Hengyang Normal Univ, Hunan Key Lab Funct Organomet Mat, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
关键词:
dibenzyltin dichloride;hydration;synthesis;crystal structure;ab initio method
摘要:
A novel organotin hydration dibenzyltin dichloride has been synthesized and its crystal structure was determined by X-ray diffraction. The crystal belongs to monoclinic, space group Pc with a = 1.1918(5), b = 0.6199(2), c = 1.1074(5) nm, β = 106.899(7)°, V= 0.7828(8) nm3, Z = 2, Dc = 1.654 g/cm3, μ(MoKa) = 19.59 cm-1, F(000) = 384, R = 0.0564 and RwR = 0.1427. The Sn-C bonds are 0.2140(9) and 0.2152(5) nm, Sn-Cl are 0.2385(4) and 0.2497(3) nm, and Sn-0 is 0.2388(7) nm. The tin atom is five-coordinated in a distorted trigonal bipyramidal configuration. The study on the title complex has been performed with quantum chemistry calculation by means of G98W package on the Lanl2dz basis set. The stability of the complex as well as the orbital energies and composition characteristics of some frontier molecular orbitals has been investigated.
摘要:
The tetra(o-cyanobenzyl)tin compound has been synthesized by the reaction of cyanobenzyl chloride with tin, and its molecular structure was characterized by elemental analysis, IR spectra, 1H NMR and X-ray diffraction. Crystal data for this compound: monoclinic, space group C2/c, Mr = 583.24, a = 1.9629(2), b = 1.05967(13), c = 1.41249(18) nm, β= 118.180(2)°, V = 2.5898(5) nm3, Z = 4, Dc =1.496 g/cm3, μ(MoKα) = 1.015 cm-1, F(000) = 1176, R = 0.0189, wR = 0.0497 (observed reflections with I > 2σ(I)) and R = 0.0218, wR = 0.0513 (all reflections). The molecular structure adopts a distorted tetrahedral geometry around the tin atom. The Sn...N weak interaction between the Sn and N atoms of cyano forms an intermolecular H-bonding, and the bond length is 0.3570 nm; the interaction between hydrogen of methylene and benzene ring of benzyl forms C-H...C with its bond length of 0.2817 nm; and the interaction among hydrogen of benzene ring and carbon of cyano forms Ph-H...C bond (0.2897 nm) of the σπ interaction. A 3D chain structure is formed by the above weak intermolecular interactions.
摘要:
Di(o-cyanobenzyl)tin bis(quinoline-2-carboxylate) was synthesized by the reaction of tri(o-cyanobenzyl)tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by elemental analysis, IR, H-1 NMR and X-ray diffraction. Crystal data for the compound: triclinic, space group P1, a = 0.80734(7), b = 1.00681(9), c = 1.04811(9) nm, alpha = 81.7570(10), beta = 7.7240(10), gamma = 81.2850(10)degrees, V = 0.77581(12) nm(3), Z = 1, D-c = 1.488 g/cm(3), mu(MoK alpha) = 0.870 mm(-1) and F(000) = 350. The final R = 0.0204 and wR = 0.0530 for 2677 observed reflections with I > 2 sigma(I), and R = 0.0208 and wR = 0.0532 for all reflections. The molecular structure adopts a distorted octahedral geometry around the Sn atom. The title compound molecules are connected via hydrogen bonding interactions to form a 3D network structure. Quantum chemistry calculation study on the title compound has been performed by means of G98W package at the Lan12dz basis set. The stability of the compound, orbital energies and some frontier molecular orbital composition characteristics have also been investigated.
摘要:
The title compound was prepared by the reaction of di(2,4,6-trichlorobenzyl) stannic chloride with quinoline-2-formate and characterized with elemental analysis, 1H NMR, IR and X-ray diffraction methods. It crystallizes in monoclinic, space group P2_1/n with a = 1.3138(3), b = 1.8756(4), c = 1.4599(3) nm, β = 92.731(3)°, V = 3.5933(12) nm~3, Z = 4, D_c = 1.795 g/cm~3, μ(MoKα) = 1.425 mm~(-1), F(000) = 1920, R = 0.0778, w_R = 0.2286 (for I > 2σ(I)) and R = 0.0932, w_R = 0.2415 (for all data). The independent reflections were 6359, among which 5030 were observed (I > 2 σ(I)) and used in the succeeding refinement. Structural analysis indicates that Sn is in a distorted octahedral coordination environment, and a three-dimensional network could be observed via intermolecular hydrogen bonds. Finally, the stability, frontier orbital composition and energy of the title compound were discussed with Lanl2dz basis set and G98W program.