On the conformation of malonyl dichloride, ClC(O)CH2C(O)Cl. Vibrational analysis and ab initio calculations

被引：2

作者：

Schiavoni, MM

Mack, HG

DiLoretto, H

DellaVedova, CO

机构：

[1] NATL UNIV LA PLATA, FAC CIENCIAS EXACTAS,CONICET,CIC,PROGRAMA QUINOR, RA-1900 LA PLATA, ARGENTINA

[2] UNIV TUBINGEN, INST PHYS & THEORET CHEM, D-72076 TUBINGEN, GERMANY

[3] NATL UNIV LA PLATA, FAC CIENCIAS EXACTAS,CONICET,CIC, LAB SERV & IND & SISTEMA CIENTIF, RA-1900 LA PLATA, ARGENTINA

[4] NATL UNIV LA PLATA, FAC CIENCIAS EXACTAS,CONICET,CIC, SERV & IND & SISTEMA CIENTIF, RA-1900 LA PLATA, ARGENTINA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 364卷 / 2-3期

关键词：

ab initio calculation; conformational property; IR/Raman spectroscopy; malonyl dichloride; vibrational property;

D O I：

10.1016/0166-1280(95)04464-7

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 conformational composition of malonyl dichloride, CIC(O)CH2C(O)Cl, has been determined by vibrational spectroscopy and ab initio calculations (HF/3-21G, HF/6-31G**). The main conformer possesses C-1 symmetry (diketo form) as deduced from the evaluation of the polarized band in the Raman spectrum of the liquid. A high energy form is also predicted from the vibrational spectra. The predictions of the HF/6-31G** approach are in qualitative agreement with the experimental data.

引用

页码：189 / 196

页数：8

共 28 条

[1] HEXAFLUOROACETYLACETONE AND HEXAFLUOROACETIC ANHYDRIDE [J].