Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals-Reference-Cited by-同舟云学术

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Published:2020 Issue:23 Volume:22 Page:12867-12885
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mao Yuezhi¹²³⁴⁵^ORCID,Levine Daniel S.¹²³⁴⁵^ORCID,Loipersberger Matthias¹²³⁴⁵^ORCID,Horn Paul R.¹²³⁴⁵,Head-Gordon Martin¹²³⁴⁵^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry

2. Department of Chemistry

3. University of California at Berkeley

4. Berkeley

5. USA

Abstract

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01933J

Reference107 articles.

1. On the Importance of Prereactive Complexes in Molecule−Radical Reactions: Hydrogen Abstraction from Aldehydes by OH

2. Radical–Molecule Complexes: Changing Our Perspective on the Molecular Mechanisms of Radical–Molecule Reactions and their Impact on Atmospheric Chemistry

3. Role of Hydrogen-Bonded Intermediates in the Bimolecular Reactions of the Hydroxyl Radical

4. Gas-Phase Reaction Kinetics of Pyruvic Acid with OH Radicals: The Role of Tunneling, Complex Formation, and Conformational Structure

5. Water Catalysis of a Radical-Molecule Gas-Phase Reaction

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