Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis-Reference-Cited by-同舟云学术

Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

Published:2018 Issue:2 Volume:20 Page:905-915
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Thirman Jonathan¹²³^ORCID,Engelage Elric⁴⁵⁶,Huber Stefan M.⁴⁵⁶^ORCID,Head-Gordon Martin¹²³^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley

2. Berkeley

3. USA

4. Organische Chemie I, Fakultät für Chemie und Biochemie, Ruhr-Universität Bochum

5. D-44801 Bochum

6. Germany

Abstract

Variational energy decomposition analysis establishes charge-transfer as the origin of halogen bond strength differences that go against electrostatics.

Funder

Division of Chemistry

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP06959F

Reference78 articles.

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3. XXVIII.—On the iodide of iodammonium

4. The Nature and Geometry of Intermolecular Interactions between Halogens and Oxygen or Nitrogen

5. Halogen Bonding: A Paradigm in Supramolecular Chemistry

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