Infrared spectra of two isotopomers of isopropylphosphine: A theoretical study

被引：1

作者：

Zeroka, D ^{[1
]}

Jensen, JO

机构：

[1] Edgewood Res Dev & Engn Ctr, Aberdeen Proving Ground, MD 21010 USA

[2] Lehigh Univ, Dept Chem, Bethlehem, PA 18015 USA

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 1998年 / 141卷

关键词：

vibrations; normal mode frequencies; infrared spectra; isopropylphosphine; iso-topomers;

D O I：

10.1080/10426509808033733

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The normal mode frequencies and the corresponding vibrational assignments of the s-trans and gauche conformers of isopropylphosphine-d0 and isopropylphosphine-PP-d2 are examined theoretically using the Gaussian 94 set of quantum chemistry codes at the MP2/6-311G** and DFT/B3LYP/6-311G** levels of theory. By comparison to experimental normal mode frequencies deduced by Durig and Cox [J. R. Durig and A. W. Cox, Jr., J. Chem. Phys. 80, 2493 (1976)] correction factors for predominant vibrational motions are reported and compared. Energetic differences as well as thermodynamic function differences between the s-trans- and gauche-conformers are considered. It is found at the MP2 and DFT levels of theory that the gauche conformer is more stable by 0.54 kJ/mol and 0.28 kJ/mol, respectively.

引用

页码：201 / 220

页数：20