Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough-Reference-Cited by-同舟云学术

Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough

Published:2017 Issue:36 Volume:19 Page:24761-24768
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mou Zhongyu¹²³⁴^ORCID,Tian Yong-Hui⁵⁶⁷⁸⁹,Kertesz Miklos¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and the Institute of Soft Matter Synthesis and Metrology

2. Georgetown University

3. Washington

4. USA

5. College of Life Sciences

6. Research Center of Analytical Instrumentation

7. Sichuan University

8. Chengdu

9. P. R. China

Abstract

π-Stacking pancake bonding between radicals poses special challenges to density functional theories (DFTs) due to their shorter than van der Waals contact distances, their multireference singlet ground states and the concurrently important dispersion interactions.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04637E

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2. Aromaticity on the Pancake-Bonded Dimer of Neutral Phenalenyl Radical as Studied by MS and NMR Spectroscopies and NICS Analysis

3. Is There a Lower Limit to the CC Bonding Distances in Neutral Radical π-Dimers? The Case of Phenalenyl Derivatives

4. Pancake bonds: π-Stacked dimers of organic and light-atom radicals

5. Intermolecular π-to-π Bonding between Stacked Aromatic Dyads. Experimental and Theoretical Binding Energies and Near-IR Optical Transitions for Phenalenyl Radical/Radical versus Radical/Cation Dimerizations

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