Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer-Reference-Cited by-同舟云学术

Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer

Published:2018 Issue:41 Volume:20 Page:26463-26478
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ang Shi Jun¹²³⁴⁵^ORCID,Mak Adrian M.⁵⁶⁴^ORCID,Wong Ming Wah¹²³⁴⁷^ORCID

Affiliation:

1. NUS Graduate School for Integrative Sciences and Engineering

2. Centre for Life Sciences

3. Singapore 117456

4. Singapore

5. Institute of High Performance Computing

6. Singapore 138632

7. Department of Chemistry

Abstract

The adiabatic ALMO-EDA analyses indicate that charge transfer is important in accurate description of halogen bonding (XB) involving π-systems, nitroxide radicals and carbenes as XB acceptors.

Funder

Ministry of Education - Singapore

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/C8CP04075C

Reference72 articles.

1. Predicting Structure of Molecular Crystals from First Principles

2. Accurate Intermolecular Potentials with Physically Grounded Electrostatics

3. Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

4. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

5. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation

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