Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2020
Accessibility information
Author(s):   Brana, P.; Menendez, B.; Fernandez, T.; Sordo, J.A.
Title:   Potential Energy Surface for the Chlorine Atom Reaction with Ethylene: A Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   104
Page(s):   10842 - 10854
Year:   2000
Reference type:   Journal article
Squib:   2000BRA/MEN10842-10854

Reaction:   C2H4 + ·Cl → CH2CH2Cl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Mechanistic information only
Comments:   Ab initio [MP2, QCISD, and QCISFD(T) and DFT (Bec3LPYP) methods with [6-311+G(d,p), 6-311++G(3df,3dp), and aug-cc-pVDZ] basis sets were used to explore the potential energy surface for the addition of chlorine atoms to ethene. The abstraction channel was also investigated.

View full bibliographic record.