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 inTopics in current chemistry (2016) Vol. 375; no. 2; p. 47
Main Author Nakano, Masayoshi
Format Journal Article
LanguageEnglish
Published Cham Springer International Publishing 01.04.2017
Subjects
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Electrons
Life Sciences
Materials Science
Molecular Medicine
Molecular Structure
Physical Organic Chemistry of Quinodimethanes
Physics
Polycyclic Aromatic Hydrocarbons - chemistry
Review
Nonlinear optical property
Diradical character
Open-shell singlet
Excitation energy and property
Valence configuration interaction
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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