Implications of hyperconjugative effects on bond lengths of allylic systems. An NBO investigation

Autor:	Rodrigo M. Pontes, Cleverson C. Bocca, Ernani A. Basso
Rok vydání:	2004
Předmět:	Bond length Crystallography Allylic rearrangement Computational chemistry Chemistry Functional methods Ab initio Resonance theory Physical and Theoretical Chemistry Condensed Matter Physics Hyperconjugation Biochemistry Natural bond orbital
Zdroj:	Journal of Molecular Structure: THEOCHEM. 710:105-110
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2004.08.033
Popis:	The influence of hyperconjugative interactions on bond lengths of some allylic compounds (H 2 C CH–CH 2 –M(CH 3 ) 3 ; M=C, Si, Ge) has been investigated through NBO calculations using ab initio and density functional methods. The optimized structural parameters, at the B3LYP/6-31+G(d,p) and HF/6-31+G(d,p) levels, showed a good agreement with the resonance theory. Partial geometry optimization with orbital interactions removed confirmed the observations and revealed that σ→σ* interactions, together with the more common σ→π* ones, play an important role in determining the variations in bond lengths on going from C to Ge.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e561186d445d575d19fdf135063b8e70 https://doi.org/10.1016/j.theochem.2004.08.033 Zobrazit plný text záznamu Full Text from ScienceDirect