THEORETICAL-STUDY OF THE TRANS-STILBENE ISOMERIZATION REACTION IN ETHANE

Authors
GERSHINSKY G POLLAK E
Citation
G. Gershinsky et E. Pollak, THEORETICAL-STUDY OF THE TRANS-STILBENE ISOMERIZATION REACTION IN ETHANE, The Journal of chemical physics, 105(10), 1996, pp. 4388-4390
Citations number
19
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
105
Issue
10
Year of publication
1996
Pages
4388 - 4390
Database
ISI
SICI code
0021-9606(1996)105:10<4388:TOTTIR>2.0.ZU;2-5
Abstract
A theoretical investigation of the experimental measurements of the is omerization rate of trans-stilbene in liquids is presented. Monte Carl o and molecular dynamics simulations of the reaction indicate that the predominant solvent effect is in raising the isomerization barrier in the potential of mean force as the solvent density is increased. Dyna mic friction effects are small. Good agreement is obtained between the numerical and experimental rates. (C) 1996 American Institute of Phys ics.