Conformational Analysis of 1,2,4,5-Tetroxane
Science Direct Working Paper No S1574-0331(04)70267-2
12 Pages Posted: 23 May 2017 Last revised: 9 Dec 2017
Date Written: May 2002
Different theoretical procedures are applied to make a conformational study of the 1,2,4,5-tetroxane molecule: AM1 semiempirical method, RHF method at the 6.31+G and 6-311+G 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 among these methods and all of them predict the conformation as the most stable conformer.
Keywords: 1,2,4,5-Tetroxane, Ab initio methods, Density Functional Methods
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