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Modification of DEWAR‐PI to include ring strain
Author(s) -
Dewar Michael J. S.,
Dennington, Roy D.
Publication year - 1990
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.560370425
Subject(s) - pi , strain (injury) , ring (chemistry) , conjugated system , chemistry , ring strain , computational chemistry , work (physics) , molecule , standard enthalpy of formation , thermodynamics , physics , organic chemistry , polymer , medicine , biochemistry
Previous work has shown that the heats of formation of unstrained conjugated molecules can be reproduced with surpring accuracy by a semiempirical SCF MO treatment (DEWAR‐PI) based on the Pariser‐Parr‐Pople ( PPP ) π SCF MO approximation. The original version failed to allow for ring strain. This deficiency has now been remedied in a new version (DEWAR‐PI2).