Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water-Reference-Cited by-同舟云学术

Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water

Published:2001-03-01 Issue:13 Volume:105 Page:3300-3310
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ensing Bernd¹,Meijer Evert Jan¹,Blöchl P. E.¹,Baerends Evert Jan¹

Affiliation:

1. Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands, Department of Chemical Engineering, Universiteit van Amsterdam, Nieuwe Achtergracht 166, NL-1018 WV Amsterdam, The Netherlands, and IBM Research Division, Zurich Research Laboratory, Saumerstrasse 4, Rüschlikon, CH 8803, Zurich, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp003468x

Reference90 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. ‘‘Ab initio’’ liquid water

3. Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals

4. Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water

5. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

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