Conformational transitions in cyclohexane and benzol

Alexander I. Melker; Dimitri A. Kornilov; Tatiana V. Vorobyeva; Alexander Ivanov

doi:10.1117/12.517945

10 October 2003 Conformational transitions in cyclohexane and benzol

Alexander I. Melker, Dimitri A. Kornilov, Tatiana V. Vorobyeva, Alexander Ivanov

Proceedings Volume 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2003) https://doi.org/10.1117/12.517945
Event: Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2002, St. Petersburg, Russian Federation

Abstract

In this contribution we report on a study of structure changes of cyclic hydrocarbon molecule, cyclohexane and two electronic isomers of benzol, in the temperature range from 100° to 1200° C by a new molecular dynamics with charges at bonds. We have also studied time dependence of interatomic distance at these temperatures. It was found that C-(C)-C and C-(C-C)-C interactomic distance can serve as a criterion for conformation transitions between the following confirmations: a boat, a chair, and a new conformation in the form of a propeller. Explanation is based on the theory of stability.

Citation Download Citation

Alexander I. Melker, Dimitri A. Kornilov, Tatiana V. Vorobyeva, and Alexander Ivanov "Conformational transitions in cyclohexane and benzol", Proc. SPIE 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (10 October 2003); https://doi.org/10.1117/12.517945

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