A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions-Reference-Cited by-同舟云学术

A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions

Published:2013-06-07 Issue:24 Volume:135 Page:8857-8867
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Bernasconi Leonardo¹,Baerends Evert Jan²³⁴

Affiliation:

1. STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, OX11 0QX, United Kingdom

2. Theoretical Chemistry Section, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

3. WCU program at Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea

4. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja311144d

Reference126 articles.

1. Chemical Reaction Dynamics in Solution

2. Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution

3. Steric Retardation of SN2 Reactions in the Gas Phase and Solution

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