Density functional analysis of the trans isomers of 3,6-diphenyl-1,2,4,5-tetroxane molecule

• Autorzy: Jorge, N. , Castro, E. A. , Cafferata, L. F. R. , Gomez Vara, M. E.
• Języki publikacji: EN

Abstrakty

EN

We present the results of theoretical calculations of 3,6-diphenyl-1,2,4,5-tetroxane molecule derived from AMI and PM3 semiempirical methods and B3LYP Density Functional Study procedure in order to determine the relative stabilities of the different isomers. In order to analyze the main factors contributing to the corresponding stabilities we resort to stereoelectronic effects as well as to steric factors. Theoretical predictions are compared with available experimental data and some disagreements are found.

Słowa kluczowe

EN

density functional theory; 3,6-diphenyl-1,2,4,5-tetroxane

• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2001
• Tom: Vol. 49, No. 3
• Strony: 255-260
• Opis fizyczny: Bibliogr. 5 poz.

Twórcy

autor

Jorge, N.

autor

Castro, E. A.

autor

Cafferata, L. F. R.

autor

Gomez Vara, M. E.

• Area de Fisicoquimica, Facena, Unne, Av. Libertad 5300, (3400), Corrientes, Argentina