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Title: Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations

Abstract

Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O?- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2-like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a 2-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The 2-step process depends on the amount of energy that goes into the C-C stretching mode.

Authors:
 [1];  [2];  [3]
  1. (Osaka University, Japan)
  2. (Department of Chemistry, Graduate School of Science, Hiroshima University)
  3. (BATTELLE (PACIFIC NW LAB))
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15001170
Report Number(s):
PNNL-SA-35808
TRN: US200401%%442
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Physics Letters; Journal Volume: 353; Journal Issue: 3-4; Other Information: PBD: 1 Dec 2001
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULAR DYNAMICS METHOD; METHYL CHLORIDE; CHEMICAL REACTION KINETICS

Citation Formats

Yamataka, H, Aida, M A., and Dupuis, Michel. Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations. United States: N. p., 2001. Web.
Yamataka, H, Aida, M A., & Dupuis, Michel. Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations. United States.
Yamataka, H, Aida, M A., and Dupuis, Michel. Sat . "Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations". United States.
@article{osti_15001170,
title = {Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations},
author = {Yamataka, H and Aida, M A. and Dupuis, Michel},
abstractNote = {Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O?- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2-like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a 2-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The 2-step process depends on the amount of energy that goes into the C-C stretching mode.},
doi = {},
journal = {Chemical Physics Letters},
number = 3-4,
volume = 353,
place = {United States},
year = {Sat Dec 01 00:00:00 EST 2001},
month = {Sat Dec 01 00:00:00 EST 2001}
}