| 二茂铁甲酸(三邻氯苄基)锡配合物的合成、结构和量子化学研究 |
| Study on Synthesis, Crystal Structure and Quantum Chemistry of the Tri(o-chlorobenzyl)tin Ferrocenecarboxylate |
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| 摘要: |
| 关键词: 二茂铁甲酸(三邻氯苄基)锡 晶体结构 量子化学 |
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| Abstract: The novel complex tri(o-chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X-ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn-C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn-O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267. |
| Keywords: tri(o-chlorobenzyl)tin ferrocenecarboxylate crystal structure quantum chemistry calculation |
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| 摘要点击次数: 1223 |
| 全文下载次数: 1994 |
| 张复兴,邝代治,许志锋,王剑秋,冯泳兰.二茂铁甲酸(三邻氯苄基)锡配合物的合成、结构和量子化学研究[J].无机化学学报,2002,18(11):1127-1130. |
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