Cl2 molecular elimination reaction from 1,2-dichloroethane

Authors

Li Zhu, New Jersey Institute of Technology
Joseph W. Bozzelli, New Jersey Institute of Technology

Document Type

Article

Publication Date

5-3-2002

Abstract

The transition state energy for Cl2 molecular elimination from 1,2-dichloroethane is computed at compostite CBS-Q (based on B3LYP/6-31++G(d) optimized structure) and G3MP2 (based on MP2/6-31++G(d) optimized structure) levels of theory. Forward rate constants are calculated as 4.25E117^0.826 exp(-93.4 kcal mol ^-1/RT) and 7.62E107^0.892 exp(-98.5 kcal mol ^-1/RT) s^-1, respectively for these two methods. Intrinsic reaction coordinate (IRC) analysis is performed to verify the transition state structures. While the overall, elimination of Cl2 plus olefin formation has a relative low ΔHrxn; the reaction with these barriers is evaluated to be not important in thermal reactions of chlorocarbons. © 2002 Published by Elsevier Science B.V.

Identifier

0037012973 (Scopus)

Publication Title

Chemical Physics Letters

External Full Text Location

https://doi.org/10.1016/S0009-2614(02)00442-6

ISSN

00092614

First Page

65

Last Page

72

Issue

1-2

Volume

357

Recommended Citation

Zhu, Li and Bozzelli, Joseph W., "Cl2 molecular elimination reaction from 1,2-dichloroethane" (2002). Faculty Publications. 14687.
https://digitalcommons.njit.edu/fac_pubs/14687