VIBRATIONAL-SPECTRA AND MOLECULAR MECHANICS AND AB-INITIO CALCULATIONS FOR 1,3-DIOXOLE - CONFIRMATION OF NONPLANARITY

被引：5

作者：

CORTEZ, E ^{[1
]}

LAANE, J ^{[1
]}

机构：

[1] TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 346卷

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0022-2860(94)09004-9

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：

Infrared and Raman spectra of the vapor, liquid, and solid phases of 1,3-dioxole have been recorded and analyzed. Much of the spectra can be interpreted assuming C-2v symmetry. However, several combination bands with the ring-puckering vibration along with the observation of an otherwise inactive mode confirm the non-planarity of this molecule. The observed frequencies are compared with predicted values from molecular mechanics (MM3) and ab initio (STO3-21G*) calculations. These calculated values provide useful estimates but about half of them differ from the observed values by more than 50 cm(-1). Several predicted values disagree by more than 200 cm(-1).

引用

页码：41 / 49

页数：9

共 7 条

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