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Abstrakty
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
Rocznik
Tom
Strony
255--260
Opis fizyczny
Bibliogr. 5 poz.
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autor
autor
autor
autor
- Area de Fisicoquimica, Facena, Unne, Av. Libertad 5300, (3400), Corrientes, Argentina
Bibliografia
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BPP1-0022-0027