MOLECULAR DYNAMIC STUDY OF CONFORMATIONAL PROPERTIES OF CYCLOPENTA[A]PHENANTHREN-17-ONES - COMPARISON OF THEORETICAL STRUCTURES TO X-RAY STRUCTURES

The conformational analysis of a group of carcinogenic cyclopenta[a]ph enanthren-17-ones has been done using quenched molecular dynamics to s imulate built models. Optimum energy conformers have been searched wit hin 300 to 600 K. The results are presented and compared to structures derived from X-ray experiments. While the pattern of distortion is si milar for the simulated molecules to the crystalline state, the confor mers corresponding to minimum energy show more molecular distortions i n the free state than the crystalline at the bay regions. From the res ults, it emerges that the observed out-of-plane distortions are an inh erent feature of the bay region substituted compounds.