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

页码：127 / 137

页数：11

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