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
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
收藏
页码：1065 / 1071
页数：7
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