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Molecular orbital studies involving sulfur and selenium
Author(s) -
Aldrich Haven Scott
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.560090726
Subject(s) - selenium , sulfur , chemistry , molecular orbital , computational chemistry , atomic orbital , ether , natural bond orbital , molecule , density functional theory , organic chemistry , physics , quantum mechanics , electron
Semiempirical molecular orbital calculations have been used to investigate the properties of certain sulfur and selenium analogs of pharmacologically active agents. Calculations have been performed for acetylthiocholine and acetylselenocholine with and without extravalent d orbitals. The study reveals that octet expansion in the ester fragment of the acetylcholine congeners is not necessary to explain the bonding. Calculations were extended to model compounds where the ether and acyl oxygen are sequentially replaced by sulfur and selenium in an attempt to obtain structure‐activity relationships for similar benzoylcholine congeners.