Ab initio charge distribution in tetracyclic norbornyl derivatives

Autor:	Peter Rudolf Seidl, J. W. de M. Carneiro, Carlton A. Taft, José Glauco R. Tostes, Michel Dupuis
Rok vydání:	1990
Předmět:	chemistry.chemical_classification Steric effects Double bond chemistry Computational chemistry Ab initio quantum chemistry methods Gaussian orbital Ab initio General Physics and Astronomy Charge density Physical and Theoretical Chemistry 2-Norbornyl cation Basis set
Zdroj:	Chemical Physics Letters. 175:182-186
ISSN:	0009-2614
DOI:	10.1016/0009-2614(90)85539-o
Popis:	Ab initio calculations using the 4–31 G basis set and optimized geometries by MM2 are used to investigate the charge distribution in two tetracyclic unsaturated alcohols containing norbornyl units. The calculated net charges reflect non-bonded compression by atoms that are close in space although several bonds distant. Evidence for a steric effect due to a double bond is presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d059d8fe8af4f0b975bb775408d8f915 https://doi.org/10.1016/0009-2614(90)85539-o Zobrazit plný text záznamu