Singlet Diradical Character from Experiment

被引：173

作者：

Kamada, Kenji ^{[1
]}

Ohta, Koji ^{[1
]}

Shimizu, Akihiro ^{[2
]}

Kubo, Takashi ^{[2
]}

Kishi, Ryohei ^{[3
]}

Takahashi, Hideaki ^{[3
]}

Botek, Edith ^{[4
]}

Champagne, Benoit ^{[4
]}

Nakano, Masayoshi ^{[3
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, AIST Kansai Ctr, Photon Res Inst, Osaka 5638577, Japan

[2] Osaka Univ Toyonaka, Grad Sch Sci, Dept Chem, Osaka 5600043, Japan

[3] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Osaka 5608531, Japan

[4] Fac Univ Notre Dame Paix, Chim Theor Lab, B-5000 Namur, Belgium

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2010年 / 1卷 / 06期

关键词：

2ND HYPERPOLARIZABILITIES; 2-PHOTON ABSORPTION; TRANSITION; HYDROCARBONS; PENTACENE; FISSION; SYSTEM; KEKULE; STATE;

D O I：

10.1021/jz100155s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Understanding the electronic structure of the singlet. diradical state tackles the fundamentals of the chemical bond itself. The singlet diradical character is a key factor, which determines the chemical reactivity, the reaction products, as well as the chemical/physical (electronic, optical and magnetic) properties, although this quantity is defined in a purely theoretical manner. In this Letter, on the basis of the valence configuration interaction scheme, we present an explicit connection between the singlet diradical character and measured quantities obtained from one- and two-photon absorption spectra as well as from phosphorescence and electron spin resonance peaks. This enables us to estimate the singlet diradical character experimentally.

引用

页码：937 / 940

页数：4

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