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A study of the basis set dependence of the geometry and proton affinity for a series of vinyl ethers and vinyl sulfides
Author(s) -
Ösapay K.,
Hevesi L.,
Delhalle J.
Publication year - 2009
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.560360847
Subject(s) - affinities , proton affinity , proton , chemistry , computational chemistry , series (stratigraphy) , basis set , gaussian orbital , ion , thio , molecule , density functional theory , organic chemistry , stereochemistry , physics , protonation , quantum mechanics , paleontology , biology
Comparative calculations of most stable geometries and proton affinities for a series of vinyl ethers and vinyl sulfides are made using the 4–31G and 3–21G(*) bases. While 4–31G and 3–21G(*) proton affinities follow the same trends in the series, discrepancies arise for the molecular structures. Oxo carbenium ions turn out to be better stabilized than their thio analogs, and interesting features in the atomic charge patterns are pointed out.