Wyniki wyszukiwania - BazTech

Ograniczanie wyników

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Sortuj według:

Ogranicz wyniki do:

Conformational analysis of 1,2,4,5-tetroxane

Jorge N., Gomez-Vara M., Romero J. R., Castro E. A.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 3

387-395

Different theoretical procedures are applied to make a conformational study of the 1,2,4,5-tetroxane molecule: AMI semi-empirical method, ab initio RHF method at the 3-21+G and 6-311+G(d,p) basis set levels and B3LYP density functional method at the same basis set levels. The molecular stability is analyzed on the basis of different stereo-electronic and symmetry features. There is a general agreement between these methods and all of them predict the chair conformation to be the most stable conformer.