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Carbenes in sulfur and nitrogen heterocycles: A π‐electron‐scf‐mo study
Author(s) -
Sorensen Herbert C.,
Ingraham Lloyd L.
Publication year - 1971
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570080405
Subject(s) - chemistry , carbene , sulfur , computational chemistry , context (archaeology) , nitrogen , lone pair , field (mathematics) , organic chemistry , molecule , catalysis , paleontology , biology , mathematics , pure mathematics
Abstract The properties of a lone pair carbon orbital have been assessed in the context of self consistent field molecular orbital theory. An improved parameter for sulfur is presented as well as a derivation of “carbene” type parameters. The relative effects of adjacent nitrogen and/or sulfur on a carbene have been predicted and compared to experiment. Special reference has been made to the biological systems of thiamine and anhydroleucovorin.