Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices. Issue 44 (3rd November 2021)

• Record Type: Journal Article
• Authors: Tada, Kohei; Ozaki, Hiroyuki; Fujimaru, Koji; Kitagawa, Yasutaka; Kawakami, Takashi; Okumura, Mitsutaka
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 44(2021)
• Page Start: 25024
• Page End: 25028
• Publication Date: 2021-11-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp03439a
• Languages: English
• ISSNs: 1463-9076

Abstract

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. Abstract : Chemical indices are effective tools for examining the functions and reactivities of stable radical species. In this study, we formulated an approximation to estimate chemical indices using electron density. Theoretical investigations using the developed scheme revealed that surface interactions can tune chemical indices and that the diradical character was enhanced by weak adsorption onto ionic solids with charge–dipole interactions.