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

被引：0

作者：

Masayoshi Nakano

机构：

[1] Graduate School of Engineering Science,Department of Materials Engineering Science

[2] Osaka University,Center for Spintronics Research Network (CSRN)

[3] Graduate School of Engineering Science,undefined

[4] Osaka University,undefined

来源：

Topics in Current Chemistry | 2017年 / 375卷

关键词：

Diradical character; Open-shell singlet; Excitation energy and property; Valence configuration interaction; Nonlinear optical property;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

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.

引用

收藏

相关论文

共 27 条

[21] Tunability of Open-Shell Character, Charge Asymmetry, and Third-Order Nonlinear Optical Properties of Covalently Linked (Hetero)Phenalenyl Dimers [J].

Minamida, Yuka ;

Kishi, Ryohei ;

Fukuda, Kotaro ;

Matsui, Hiroshi ;

Takamuku, Shota ;

Yamane, Masaki ;

Tonami, Takayoshi ;

Nakano, Masayoshi .

CHEMISTRY-A EUROPEAN JOURNAL, 2018, 24 (08) :1913-1921

[22] A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability [J].

Fukuda, Kotaro ;

Fujiyoshi, Jun-ya ;

Matsui, Hiroshi ;

Nagami, Takanori ;

Takamuku, Shota ;

Kitagawa, Yasutaka ;

Champagne, Benoit ;

Nakano, Masayoshi .

ORGANIC CHEMISTRY FRONTIERS, 2017, 4 (05) :779-789

[23] Theoretical study on open-shell electronic structures of through-bond/ through-space hybrid conjugated ladder graphs [J].

Yoshida, Wataru ;

Miyamoto, Hajime ;

Shoda, Jinki ;

Matsui, Hiroshi ;

Sugimori, Ryota ;

Kishi, Ryohei ;

Kitagawa, Yasutaka .

CHEMICAL PHYSICS LETTERS, 2024, 842

[24] Unveiling a new aspect of oxocarbons: open-shell character of 4-and 5-membered oxocarbon derivatives showing near-infrared absorption [J].

Maeda, Takeshi ;

Oka, Taishi ;

Sakamaki, Daisuke ;

Fujiwara, Hideki ;

Suzuki, Naoya ;

Yagi, Shigeyuki ;

Konishi, Tatsuki ;

Kamada, Kenji .

CHEMICAL SCIENCE, 2023, 14 (08) :1978-1985

[25] Open-Shell Singlet Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of Si Chains: Polysilane and Poly(disilene-1,2-diyl) [J].

Matsui, Hiroshi ;

Fukuda, Kotaro ;

Ito, Soichi ;

Nagami, Takanori ;

Nakano, Masayoshi .

JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (06) :948-955

[26] Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands [J].

Fukui, Hitoshi ;

Shigeta, Yasuteru ;

Nakano, Masayoshi ;

Kubo, Takashi ;

Kamada, Kenji ;

Ohta, Koji ;

Champagne, Benoit ;

Botek, Edith .

JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (06) :1117-1124

[27] Theoretical Study on the Correlation between Open-Shell Electronic Structures and Third-Order Nonlinear Optical Properties in One-Dimensional Chains of π-Radicals [J].

Shoda, Jinki ;

Yokoyama, Masako ;

Yoshida, Wataru ;

Matsui, Hiroshi ;

Sugimori, Ryota ;

Kishi, Ryohei ;

Kitagawa, Yasutaka .

JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (39) :8473-8482