ABINITIO CALCULATIONS AND VIBRATIONAL ASSIGNMENT OF CHLOROACETYL CHLORIDE TRAPPED IN A LOW-TEMPERATURE XENON MATRIX

被引：5

作者：

DAVIDOVICS, G

ALLOUCHE, A

MONNIER, M

机构：

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 243卷 / 1-2期

关键词：

D O I：

10.1016/0022-2860(91)87022-A

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：

The Fourier transform infrared (FT-IR) spectrum of chloroacetyl chloride trapped in a cryogenic xenon matrix has been recorded. The assignment of site and isotopically split band components has been supported by a normal coordinate analysis carried out with an ab initio force field calculated using the 3-21G basis set for the trans conformer. Little or no rotamerization is experienced after deposition or on ultraviolet (UV) irradiation.

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页码：1 / 12

页数：12

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