A Theoretical View on the Conformer Stabilization of Butane

被引：23

作者：

Cormanich, Rodrigo A. ^{[2
]}

Freitas, Matheus P. ^{[1
]}

机构：

[1] Univ Fed Lavras, Dept Chem, BR-37200000 Lavras, MG, Brazil

[2] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP, Brazil

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2009年 / 74卷 / 21期

关键词：

STERIC REPULSION; CONFORMATIONAL ISOMERISM; N-BUTANE; ETHANE; HYPERCONJUGATION;

D O I：

10.1021/jo901705p

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The rotational barrier and conformer energies of butane are well-known, but the contributing effects to its conformational isomerism are Still Unclear. Calculated potential energy surfaces for the relaxed and vertical (bond distances and angles frozen) structures, together with NBO, analysis, Suggest that approaching or distancing methyl groups involve: substantial energy costs between the gauche and anti isomers, while hyperconjugative interactions play an important, but not prevalent, role for the conformational isomerism of butane.

引用

页码：8384 / 8387

页数：4

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