Potential energy surface stationary points and dynamics of the F−+ CH3I double inversion mechanism-Reference-Cited by-同舟云学术

Potential energy surface stationary points and dynamics of the F−+ CH3I double inversion mechanism

Published:2017 Issue:30 Volume:19 Page:20127-20136
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ma Yong-Tao¹²³⁴,Ma Xinyou¹²³⁴^ORCID,Li Anyang⁵⁶⁷⁸⁹,Guo Hua¹⁰¹¹¹²⁴^ORCID,Yang Li¹³¹⁴¹⁵¹⁶^ORCID,Zhang Jiaxu¹³¹⁴¹⁵¹⁶,Hase William L.¹²³⁴

Affiliation:

1. Department of Chemistry and Biochemistry

2. Texas Tech University

3. Lubbock

4. USA

5. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry

6. Ministry of Education

7. College of Chemistry and Materials Science

8. Northwest University

9. 710127 Xi'an

10. Department of Chemistry and Chemical Biology

11. University of New Mexico

12. Albuquerque

13. School of Chemistry and Chemical Engineering

14. Harbin Institute of Technology

15. Harbin 150001

16. P. R. China

Abstract

Direct dynamics simulations were performed to study the S_N2 double inversion mechanism S_N2-DI, with retention of configuration, for the F⁻+ CH₃I reaction.

Funder

National Natural Science Foundation of China

Welch Foundation

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP02998E

Reference63 articles.

1. Imaging Nucleophilic Substitution Dynamics

2. F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

3. Indirect Dynamics in a Highly Exoergic Substitution Reaction

4. Simulation studies of the Cl− + CH3I SN2 nucleophilic substitution reaction: Comparison with ion imaging experiments

5. Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH– + CH3I Reaction. Comparison with Experiment

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