ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560490404
