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Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed‐Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems
Author(s) -
Sheong FuKit,
Zhang JingXuan,
Lin Zhenyang
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25762
Subject(s) - open shell , valence (chemistry) , singlet state , valence electron , unpaired electron , electronic structure , chemistry , chemical physics , electron configuration , transition metal , spin states , electron , computational chemistry , nanotechnology , materials science , atomic physics , catalysis , physics , molecule , inorganic chemistry , quantum mechanics , excited state , organic chemistry
Chemical systems with open‐shell electronic structure have been gaining attention these days. Their potential applications in first‐row transition metal catalysis, molecular wires, photovoltaics and other potential applications have urged the adoption of a simple analysis tool to better understand their open‐shell electronic structures, especially the role played by the unpaired electrons. Despite its lack of popularity, spin natural orbital (SNO) analysis is a tool we found to well‐suit this purpose. We have therefore re‐examined how the SNO could help us analyze some interesting open‐shell systems, including mixed‐valence compounds, singlet biradicals, and antiferromagnetically coupled systems. We found that some interesting patterns emerge from SNO analysis, especially those associated with exchange interaction. © 2019 Wiley Periodicals, Inc.