Vibrational spectra and quantum chemical calculations of some polyfluoroethers

被引：17
|
作者：
Radice, S
Causa, M
Marchionni, G
机构：
[1] Ausimont Res & Dev Ctr, I-20021 Bollate, MI, Italy
[2] Univ Turin, Dept Inorgan Phys & Mat Chem, I-10125 Turin, Italy
来源：
JOURNAL OF FLUORINE CHEMISTRY | 1998年 / 88卷 / 02期
关键词：
polyfluoroethers; vibrational spectroscopy; quantum chemical calculations; DFT; conformational properties;
D O I：
10.1016/S0022-1139(98)00111-0
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond length and bond dissociation energy (BDE) can be correlated with vibrational properties. (C) 1998 Elsevier Science S.A. All rights reserved.
引用
收藏
页码：127 / 137
页数：11
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