THEORETICAL INVESTIGATION OF THE ROTATIONAL BARRIERS OF PEROXYFORMIC ACID

被引：14

作者：

BACH, RD

WILLIS, CL

LANG, TJ

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

TETRAHEDRON | 1979年 / 35卷 / 10期

关键词：

D O I：

10.1016/0040-4020(79)80047-2

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The internal rotational barriers in peroxyformic acid have been studied employing ab initio MO calculations. The C-O and O-O rotational barriers were calculated to be 7.68 and 1.04 kcal mol, respectively. The relatively low O-O rotational barrier is attributed to a balance between electron repulsion and hydrogen bonding in the syn chelated conformer. © 1979.

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页码：1239 / 1245

页数：7

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