THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF ALLENE OXIDE

被引：0
|
作者：
HESS, BA [1 ]
CHA, JK [1 ]
机构：
[1] UNIV ALABAMA, DEPT CHEM, TUSCALOOSA, AL 35487 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 100卷 / 01期
关键词：
D O I：
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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：
An ab initio study of the structure and vibrational spectrum of allene oxide and three of its isotopomers has been carried out (MP2/6-31G*). A comparison of the computed spectra with the experimental spectra reported previously (K.A. Singmaster and G.C. Pimentel, J. Mol. Struct., 194 (1989) 215) confirms the assignment of four bands attributed to allene oxide.
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页码：11 / 14
页数：4
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