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An ab initio conformational analysis of isobutylamine and diisopropylamine

Authors :
Berta Fernández
Ricardo A. Mosquera
Miguel Rios
Source :
Journal of Molecular Structure: THEOCHEM. 251:319-326
Publication Year :
1991
Publisher :
Elsevier BV, 1991.

Abstract

A 4-21G conformational analysis with complete geometry optimization was carried out for isobutylamine and diisopropylamine. The results are compared with available geometrical data for similar amines in order to establish general conformational trends.

Subjects

Subjects :
chemistry.chemical_compound
Isobutylamine
chemistry
Computational chemistry
Gaussian orbital
Ab initio
Diisopropylamine
Physical and Theoretical Chemistry
Total energy
Condensed Matter Physics
Biochemistry
Relative energy

Details

ISSN :
01661280
Volume :
251
Database :
OpenAIRE
Journal :
Journal of Molecular Structure: THEOCHEM
Accession number :
edsair.doi...........c4573e67c3f60be20c13d952e82b505e
Full Text :
https://doi.org/10.1016/0166-1280(91)85154-y
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