Synthesis,Crystal Structure and Quantum Chemistry of a Hydration Dibenzyltin Dichloride |
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| Authors: | WANG Jian-Qiu ZHANG Fu-Xing KUANG Dai-Zhi FENG Yong-Lan ZHANG Zhi-Jian XU Zhi-Feng |
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| Affiliation: | 1. Department of Chemistry and Materials Science, Hunan Key Laboratory of Functional Organometallic Materials, Hengyang Normal University, Hengyang, Hunan 421008, China
2. Department of Life Science, Hengyang Normal University, Hengyang, Hunan 421008, China |
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| Abstract: | 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-O 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 Lan12dz basis set. The stability of the complex as well as the orbital energies and composition characteristics of some frontier molecular orbitals has been investigated. |
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| Keywords: | dibenzyltin dichloride hydration synthesis crystal structure ab initio method |
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