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2 Bulletin of the Polish Academy of Sciences. Chemistry

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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.

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

Jorge N., Castro E. A., Cafferata L. F. R., Gomez Vara M. E.

Bulletin of the Polish Academy of Sciences. Chemistry

2001

Vol. 49, No. 3

255-260

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.