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A PM 3 study of the critical distance factor in the activation/cyclization of selected Neocarzinostatin analogs
Author(s) -
Mitra Abhijit,
Capitani J. F.
Publication year - 1994
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.560490404
Subject(s) - diradical , chemistry , chromophore , neocarzinostatin , computational chemistry , stereochemistry , photochemistry , physics , dna , atomic physics , biochemistry , singlet state , excited state
Semiempirical MOPAC RHF/PM 3 and BIRADICAL/PM 3 calculations are performed on several selected analogs of the Neocarzinostatin chromophore. The critical distance parameter, heat of formation, and pertinent bond orders are reported for each model compound. Heats of reaction are also reported for the cyclization of several model compounds to their corresponding diradical products. It is suggested that 3.49 ÅR represents an upper bound to the critical distance in the cyclization of compound related to Neocarzinostatin chromophore. © 1994 John Wiley & Sons, Inc.