Structure and internal rotation of molecules in chlorodifluoroacetic acid

被引：1

作者：

Feshin, VP ^{[1
]}

Zolotarev, IV

Soifer, GB

机构：

[1] Russian Acad Sci, Ural Branch, Inst Tech Chem, Moscow 117901, Russia

[2] Perm State Univ, Perm, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2004年 / 45卷 / 02期

关键词：

chlorodifluoroacetic acid; ab initio quantum-chemical calculations; molecular structure; potential curve of internal rotation;

D O I：

10.1023/B:JORY.0000048883.74949.55

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The potential energy profile of an isolated CF2ClCOOH molecule with a CF2Cl group rotating around the C-C bond was determined by the Hartree-Fock method using the 6-31G(d) basis set. Barriers to internal rotation were estimated for this molecule; its geometrical parameters were found for the equilibrium and transition states that are due to the torsion potential with unequal wells. Crystal effect on CF2Cl reorientations in solid chlorodifluoroacetic acid has been evaluated.

引用

页码：315 / 318

页数：4