Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint

This chapter theoretically explains the electronic structures of open-shell singlet systems with a wide range of open-shell (diradical) characters. The definition of diradical character and its correlation to the excitation energies, transition properties, and dipole moment differences are described...

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Bibliographic Details
Published in:Topics in current chemistry (2016) 2017-04, Vol.375 (2), Article 47
Main Author: Nakano, Masayoshi
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Life Sciences
Materials Science
Molecular Medicine
Physical Organic Chemistry of Quinodimethanes
Physics
Review
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Summary:This chapter theoretically explains the electronic structures of open-shell singlet systems with a wide range of open-shell (diradical) characters. The definition of diradical character and its correlation to the excitation energies, transition properties, and dipole moment differences are described based on the valence configuration interaction scheme using a two-site model with two electrons in two active orbitals. The linear and nonlinear optical properties for various polycyclic aromatic hydrocarbons with open-shell character are also discussed as a function of diradical character.
ISSN:2365-0869
2364-8961
DOI:10.1007/s41061-017-0134-7