Ab initio calculations of the geometry, electronic structure, and vibrational spectrum of (acetoxymethyl)triflouorosilane

被引：2

作者：

Lazarev, IM ^{[1
]}

Ratovskii, GV ^{[1
]}

Brodskaya, EI ^{[1
]}

Lazareva, NF ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Div, Favorskii Irkutsk Inst Chem, Irkutsk 664003, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2003年 / 73卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1023/B:RUGC.0000007613.76643.95

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometries and electronic structures of various conformers of (acetoxymetyl)trifluorosilane, CH3C(O)OCH2SiF3, and also the frequencies and intensities of its vibration bands were studied by ab initio [RHF(6-31G*)J] calculation results, the most stable is the conformation in which the donor-acceptor interaction = O-->Si is realized. Analysis of the geometry, atomic charges, and molecular orbital energies shows that this donor-acceptor bond is mainly due to interaction of the lone electron pairs of the carbonyl oxygen atom with the vacant Sigmadelta* orbitals of the C-Si-F-a moiety.

引用

页码：1065 / 1071

页数：7

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