Density Functional Analysis of the Isomers of 3,6-Diphenyl-1, 2, 4, 5-Tetroxane Molecule
Science Direct Working Paper No S1574-0331(04)70080-6
7 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017
Date Written: October 2001
We present the results of theoretical calculations of 3,6-diphenyl-1,2,4,5-tetroxane molecule derived from AM1 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.
Keywords: Physical Chemistry > Computational Chemistry, physchem/0110011
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