Ab Initio Calculations of the Transition State Energy and Position for the Reaction H + C2H5R → HH + C2H4R, with R = H, CH3, NH2, CN, CF3, C5H6: Comparison to Marcus' Theory, Miller's Theory, and Bockris' Model-Reference-Cited by-同舟云学术

Ab Initio Calculations of the Transition State Energy and Position for the Reaction H + C2H5R → HH + C2H4R, with R = H, CH3, NH2, CN, CF3, C5H6: Comparison to Marcus' Theory, Miller's Theory, and Bockris' Model

Published:1996-01-01 Issue:26 Volume:100 Page:10945-10951
ISSN:0022-3654
Container-title:The Journal of Physical Chemistry
language:en
Short-container-title:J. Phys. Chem.

Author:

Lee W. T.¹,Masel Richard I.¹

Affiliation:

1. University of Illinois, 600 South Mathews, Urbana, Illinois 61801

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,General Engineering

Link

https://pubs.acs.org/doi/pdf/10.1021/jp960578o

Reference11 articles.

1. A theoretical relation for the position of the energy barrier between initial and final states of chemical reactions

2. Barrier heights and the position of stationary points along the reaction coordinate

3. The application of Marcus-like equations to processes which have no corresponding identity reactions. Separation of thermodynamic and intrinsic contributions to barriers to internal rotation and conformational rearrangements

4. Theoretical studies of substituent effects on the additions of amines to carbonyl compounds: a relation among energetics, structures, and isotope effects

5. Ab initio calculations of hydrogen transfers. A computational test of variations in the transition-state structure and the coefficient of rate-equilibrium correlation

Cited by 24 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Estimations of Global Warming Potentials from Computational Chemistry Calculations for CH2F2 and Other Fluorinated Methyl Species Verified by Comparison to Experiment;The Journal of Physical Chemistry A;2009-04-29

2. The Application of Composite Energy Methods to n-butyl Radical β-scission Reaction Kinetic Estimations;Theoretical Chemistry Accounts;2006-06-22

3. A computational study of methane catalytic reactions on zeolites;Journal of Molecular Catalysis A: Chemical;2006-03

4. Reactivity of Isobutane on Zeolites: A First Principles Study;The Journal of Physical Chemistry A;2006-02-01

5. The investigation of hydrocarbon cracking reaction energetics with composite energy methods;Molecular Simulation;2005-12