CONFORMERS, VIBRATIONAL-SPECTRA AND LASER-INDUCED ROTAMERIZATION OF CH2CLCOOH

被引：12

作者：

FAUSTO, R ^{[1
]}

TEIXEIRADIAS, JJC ^{[1
]}

GIL, FPSC ^{[1
]}

机构：

[1] UNIV COIMBRA, DEPT PHYS, P-3049 COIMBRA, PORTUGAL

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 17期

关键词：

D O I：

10.1039/ft9938903235

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：

Ab initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH2ClCOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative stability of the various conformers. The normal mode analysis based on the 6-31G* harmonic force field is used to review previous assignments of the vibrational spectra of the various conformers and to interpret previous experimental findings (A. Kulbida and A. Nosov, J. Mol. Struct., 1992, 265, 17) on the laser-induced rotamerization of the chloroacetic acid monomer trapped in an argon matrix.

引用

页码：3235 / 3241

页数：7