Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols

Autor:	W. Brown, M.M. Soto, J.Glauco R. Tostes, J.W. de M. Carneiro, Peter Rudolf Seidl, S.K. Lie, William A. Lester, Carlton A. Taft
Rok vydání:	1995
Předmět:	Hydrogen Ab initio General Physics and Astronomy Charge density chemistry.chemical_element Hyperconjugation Bond length chemistry Atomic orbital Chemical physics Ab initio quantum chemistry methods Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Lone pair
Zdroj:	Chemical Physics Letters. 237:33-38
ISSN:	0009-2614
DOI:	10.1016/0009-2614(95)00271-5
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::561289e81ab2bdea04d19103639783a7 https://doi.org/10.1016/0009-2614(95)00271-5 Zobrazit plný text záznamu Full Text from ScienceDirect