✦ LIBER ✦

Molecular dynamics simulation of conformational changes in gas-phase RDX

✍ Scribed by Eric P. Wallis; Donald L. Thompson

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 696 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85216-w

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✦ Synopsis

Molecular dynamics simulations are used to study the flexibility of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). A potentiaienergy surface was constructed using spectroscopic and theoretical data. The activation barrier for the boat-to-twist-boat pseudorotation is calculated to be 0.8 kcal mol-I. The entropy change for the chair-to-boat inversion is calculated to be 6 k 3 cal mol-' K-l. Using the time-averaged potential-energy difference between the chair and boat conformations of 1.5 f0.4 kcal mol-' and neglecting PV effects, the free energy change for the chair-to-boat inversion is 0 + 1 kcal mol-'.

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