A MINDO/2′-MO Study of the Inversion Barriers of Some Molecules Involving First-Row Atoms

The inversion barriers of CH3−, NH3, CH3NH2, (CH3)2NH, (CH3)3N, NH2OH, NH2CHO, and OH3+ were investigated by means of the MINDO/2′ method. Although the calculated bond lengths are in satisfactory agreement with the experimental values, the calculated bond angles are too large and resulted in relativ...

Full description

Saved in:
Bibliographic Details
Published inBulletin of the Chemical Society of Japan Vol. 49; no. 5; pp. 1397 - 1398
Main Authors Ohkubo, Katsutoshi, Azuma, Yutaka, Okada, Masahide
Format Journal Article
LanguageEnglish
Published Tokyo The Chemical Society of Japan 01.05.1976
Chemical Society of Japan
Online AccessGet full text

Cover

More Information
Summary:The inversion barriers of CH3−, NH3, CH3NH2, (CH3)2NH, (CH3)3N, NH2OH, NH2CHO, and OH3+ were investigated by means of the MINDO/2′ method. Although the calculated bond lengths are in satisfactory agreement with the experimental values, the calculated bond angles are too large and resulted in relatively low inversion barriers in comparison with the observed values.
ISSN:0009-2673
1348-0634
DOI:10.1246/bcsj.49.1397