Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method

被引：2

作者：

Carauta, Alexandre N. M. ^{[1
]}

Carneiro, Jost Walkimar De M. ^{[1
]}

Tellez Soto, Claudio A. ^{[1
]}

机构：

[1] Univ Fed Fluminense, Inst Quim, Dept Quim Inorgan, BR-24210150 Niteroi, RJ, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 13期

关键词：

dialkylphosphonates; conformational search; infrared; Raman; MM/QM;

D O I：

10.1002/qua.21081

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A conformational search by MM/QM method was undertaken for the di-n-butyl and di-sec-butylphosphonates. The normal mode frequencies and the corresponding vibrational assignments were examined by three theoretical methodologies: AM1, HF/6-31G*, and B3LYP/6-31G*. These results were compared with those obtained from the experimental spectra. It was possible to arrive at an accurate spectral assignment, including the region between 1200 and 850 cm(-1), which is the most difficult region for spectral assignment. (C) 2006 Wiley Periodicals, Inc.

引用

页码：2633 / 2642

页数：10

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