MOLECULAR ORBITAL CALCULATIONS ON ORGANIC MOLECULES .I. CNDO SOLUTIONS FOR PARAFFIN HYDROCARBONS AND CARBONIUM IONS

被引：15

作者：

ISAACS, NS

机构：

[1] Department of Chemistry, University of Reading, Reading, England, Whiteknights Park

来源：

TETRAHEDRON | 1969年 / 25卷 / 16期

关键词：

D O I：

10.1016/S0040-4020(01)82889-1

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Energies and charge distributions have been calculated by the CNDO method for the non-cyclic C1-C5 alkanes and the carbonium ions derived therefrom. Calculated energies are proportional to experimental values and stabilities of isomers are reproduced satisfactorily. The homoallyl cation is predicted to be most stable when the π- and vacant orbitals are directed towards each other. © 1969.

引用

页码：3555 / &

共 17 条

[1] ACID IONIZATION CONSTANTS OF ALCOHOLS .2. ACIDITIES OF SOME SUBSTITUTED METHANOLS AND RELATED COMPOUNDS [J].