ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The combined semiempirical AM1 and MM2 study of the ring inversion processes in 9, 10-dihydroanthracene (1), 9, 10-dihydrophenanthrene (2), and 7, 12-dihydropleiadene (3) predicts planar transition states for 1 and 2, in accord with earlier assumptions. In the case of 3, however, a nonplanar, chair-like transition state is located on the potential energy surface in contrast with previous conclusions. Implications of the nonplanar TS on the rationalization of available experimental data are discussed. The calculated barriers for ring inversion in 1-3 are in reasonable agreement with both experiment and previous theoretical results. In general, AM1 is found to slightly underestimate the barriers as compared to the MM2 calculations.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540130513
