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Theoretical estimation of the electron affinity of enolate radicals
Author(s) -
GonzálezRivas Nelly,
Cedillo Andrés
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21909
Subject(s) - radical , chemistry , gas phase , electron affinity (data page) , density functional theory , electron density , computational chemistry , quantum chemical , electron , affinities , double bond , stereochemistry , organic chemistry , molecule , physics , quantum mechanics
The electron affinity of some enolate radicals coming from methyl substituted five‐ and six‐member carbon rings is estimated by the use of the density functional theory model B3LYP/6‐311++g(3df,3pd). The computed electron affinities show an excellent agreement with recent gas phase experimental results (Walthall et al., J Phys Chem A, 2005, 109, 8785). The comparison shows differences around 1 kcal/mol for most of the compounds, except for four substituted compounds whose methyl group is neighbor to the double bond, in this case the variation increases up to 3 kcal/mol. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009