Author/Authors :
Tostes، نويسنده , , J.Glauco R. and Seidl، نويسنده , , Peter Rudolf and Soto، نويسنده , , M.M. and de M. Carneiro، نويسنده , , J.W. and Lie، نويسنده , , S.K. and Taft، نويسنده , , C.A and Brown، نويسنده , , W. and Lester Jr.، نويسنده , , W.A.، نويسنده ,
Abstract :
Ab initio calculations using the STO-3G, 6-31G, and 6-31G∗∗ basis sets are used to investigate charge distribution in tetracyclododecane alcohols. The calculated net atomic charges using fully optimized geometries indicate that certain carbon and hydrogen atoms in the proximity of a nonbonding oxygen lone pair are more negatively charged and the carbon-carbon and carbon-hydrogen bonds are longer. Analysis of these charges and bond lengths as well as atomic orbital populations suggests that the differences between charge distribution on carbon and hydrogen atoms adjacent to the hydroxyl group and their corresponding carbon-carbon and carbon-hydrogen bond lengths can be explained in terms of hyperconjugation.
