Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices-Reference-Cited by-同舟云学术

Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices

Published:2021 Issue:44 Volume:23 Page:25024-25028
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tada Kohei¹^ORCID,Ozaki Hiroyuki¹^ORCID,Fujimaru Koji¹²,Kitagawa Yasutaka³,Kawakami Takashi²⁴,Okumura Mitsutaka²

Affiliation:

1. Research Institute of Electrochemical Energy, Department of Energy and Environment (RIECEN), National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan

2. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan

3. Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

4. Riken Center for Computational Science, Kobe, Hyogo 650-0047, Japan

Abstract

Chemical indices based on electron density are formulated. We can tune diradical character by weak surface adsorptions, and the surface effects can be investigated by the presented scheme.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03439A

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1. Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals

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