A semiempirical infra-red spectrum of the 3-phenyl-1,2,3-oxathiazolidine 2-oxide.

被引：28

作者：

Dos Santos, HF ^{[1
]}

De Almeida, WB

Do Val, AMG

Guimaraes, AC

机构：

[1] UFJF, ICE, Dept Quim, BR-36036330 Juiz De Fora, MG, Brazil

[2] UFMG, ICEx, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil

来源：

QUIMICA NOVA | 1999年 / 22卷 / 05期

关键词：

infrared; oxathiazolidine; semiempirical;

D O I：

10.1590/S0100-40421999000500017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The infrared (IR) spectra of the four distict conformers located on the multidimensional potential energy surface (PES) for the 3-phenyl-1,2,3-oxathiazolidine 2-oxide compound have been calculated using the semiempirical quantum-mechanical method PM3. The band spectra are reported and compared directly with the experimental spectrum. The IR intensities are shown to be much more sensitive to conformational changes than the vibrational frequencies and so, the theoretical analysis of the IR spectrum can be used as a tool far helping in the elucidation of the structure of heterocyclic compounds.

引用

页码：732 / 736

页数：5

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