Quantum-chemical DFT calculations of the energies of the O—H bond of phenols

Autor:	A. N. Shendrik, N. M. Khlestov
Rok vydání:	2010
Předmět:	Quantum chemical chemistry.chemical_compound Chemistry Computational chemistry Hydrogen bond Density functional theory General Chemistry Phenols Bond energy Bond cleavage
Zdroj:	Theoretical and Experimental Chemistry. 46:279-283
ISSN:	1573-935X 0040-5760
DOI:	10.1007/s11237-010-9153-y
Popis:	The energies of homolytic cleavage of the O—H bonds in 36 phenols with various structures were calculated within the scope of density functional theory using a series of exchange-correlation functionals and basis sets. The best agreement between the calculated and experimental data is given by the M06-2X/6-311++G(2d,2p)//B3LYP/6-31G(d) method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::facfc854f9ac101c3cb5bbb23ba72c92 https://doi.org/10.1007/s11237-010-9153-y Zobrazit plný text záznamu Plný text ve formátu PDF