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

• Autorzy: Jorge N. , Gomez-Vara M. , Romero J. R. , Castro E. A.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

hydrogen bond; cobaltous acid; dimer; ab initio 1234; 1,2,4,5-tetroxane; density functional calculations

PL

wiązanie wodorowe; kwas kobaltowy; dimer; ab initio; 1,2,4,5-tetroxane

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2002
• Tom: Vol. 50, No. 3
• Strony: 387--395
• Opis fizyczny: Bibliogr. 22 poz.

Twórcy

autor

Jorge N.

autor

Gomez-Vara M.

autor

Romero J. R.

autor

Castro E. A.

• Area de Fisicoquimica, Facena, Universidad Nacional del Nordeste, Campus Universitario, Avda, Libertad 5600, 3400 Corrientes, Argentina