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Proceedings Paper

Conformational transitions in cyclohexane and benzol
Author(s): Alexander I. Melker; Dimitri A. Kornilov; Tatiana V. Vorobyeva; Alexander Ivanov
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Paper 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.

Paper Details

Date Published: 10 October 2003
PDF: 21 pages
Proc. SPIE 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (10 October 2003); doi: 10.1117/12.517945
Show Author Affiliations
Alexander I. Melker, St. Petersburg State Technical Univ. (Russia)
Dimitri A. Kornilov, St. Petersburg State Technical Univ. (Russia)
Tatiana V. Vorobyeva, St. Petersburg State Technical Univ. (Russia)
Alexander Ivanov, St. Petersburg State Technical Univ. (Russia)


Published in SPIE Proceedings Vol. 5127:
Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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