10 October 2003 Conformational transitions in cyclohexane and benzol
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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.
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Alexander I. Melker, Alexander I. Melker, Dimitri A. Kornilov, Dimitri A. Kornilov, Tatiana V. Vorobyeva, Tatiana V. Vorobyeva, Alexander Ivanov, 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); doi: 10.1117/12.517945; https://doi.org/10.1117/12.517945
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