An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

被引：10

作者：

Pye, CC ^{[1
]}

Xidos, JD

Burnell, DJ

Poirier, RA

机构：

[1] St Marys Univ, Dept Chem, Halifax, NS B3H 3C3, Canada

[2] Mayo Clin, Comp Aided Mol Design Lab, Rochester, MN 55905 USA

[3] Mem Univ Newfoundland, Dept Chem, St Johns, NF A1B 3X7, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2003年 / 81卷 / 01期

关键词：

cyclopentadiene; ab initio; spectra;

D O I：

10.1139/V02-192

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14-17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond-antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.

引用

页码：14 / 30

页数：17

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