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MNDO and MINDO/3 study of the reactivity of 3‐pyrrolin‐2‐one tautomers and derivatives
Author(s) -
Ribó Josep M.,
Vallés Asunción
Publication year - 1987
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.5570240229
Subject(s) - mindo , mndo , chemistry , reactivity (psychology) , tautomer , computational chemistry , molecular orbital , organic chemistry , molecule , medicine , alternative medicine , pathology
Abstract MINDO/3 and MNDO methods have been applied to the study of the reactivity of 3‐pyrrolin‐2‐one tautomers and derivatives. The different parameters that can influence the reactivity from the frontier molecular orbital point of view (atomic charge distribution, frontier orbital energy and frontier orbital reactivity indices) are compared and evaluated with respect to the experimental reactivity already known.