Ab Initio Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane
Science Direct Working Paper No S1574-0331(04)70139-3
9 Pages Posted: 25 May 2017 Last revised: 2 Dec 2017
Date Written: December 2001
We report the calculation of a theoretical study of the trans-3,6-dimethoxy-1,2,4-trioxane molecule through the employment of molecular orbital methods in order to determine the geometrical structure of the and and and isomers. Calculations are performed at the 3-21G, 6-31G and 6-311G basis set levels. The relative energetic stabilities are discussed on the basis of several purely electronic and stereoelectronic effects. Predictions derived from techniques are compared with previous results derived from semiempirical methods.
Keywords: molecular orbital method, Substituted trioxanes, -3,6-dimethoxy-1,2,4-trioxane, Equilibrium geometrical structure
Suggested Citation: Suggested Citation