ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Semiempirical MOPAC RHF/PM3 and BIRADICAL/PM3 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560490404
Permalink
