Singlet diradical character from experiment

Kenji Kamada, Koji Ohta, Akihiro Shimizu, Takashi Kubo, Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoît Champagne, Masayoshi Nakano

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)937-940
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume1
Issue number6
DOIs
Publication statusPublished - 18 Mar 2010

Fingerprint

Phosphorescence
Chemical reactivity
Chemical bonds
Reaction products
Electronic properties
Electronic structure
Paramagnetic resonance
Absorption spectra
Magnetic properties
Photons
Optical properties
phosphorescence
chemical bonds
reaction products
configuration interaction
electron paramagnetic resonance
reactivity
Experiments
electronic structure
magnetic properties

Keywords

  • General theory
  • Molecular structure
  • Quantum chemistry

Cite this

Kamada, K., Ohta, K., Shimizu, A., Kubo, T., Kishi, R., Takahashi, H., ... Nakano, M. (2010). Singlet diradical character from experiment. Journal of Physical Chemistry Letters, 1(6), 937-940. https://doi.org/10.1021/jz100155s
Kamada, Kenji ; Ohta, Koji ; Shimizu, Akihiro ; Kubo, Takashi ; Kishi, Ryohei ; Takahashi, Hideaki ; Botek, Edith ; Champagne, Benoît ; Nakano, Masayoshi. / Singlet diradical character from experiment. In: Journal of Physical Chemistry Letters. 2010 ; Vol. 1, No. 6. pp. 937-940.
@article{17c99babec6c43c5af3ce3b91294ae80,
title = "Singlet diradical character from experiment",
abstract = "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.",
keywords = "General theory, Molecular structure, Quantum chemistry",
author = "Kenji Kamada and Koji Ohta and Akihiro Shimizu and Takashi Kubo and Ryohei Kishi and Hideaki Takahashi and Edith Botek and Beno{\^i}t Champagne and Masayoshi Nakano",
year = "2010",
month = "3",
day = "18",
doi = "10.1021/jz100155s",
language = "English",
volume = "1",
pages = "937--940",
journal = "The Journal of Physical Chemistry Letters",
issn = "0366-7022",
publisher = "Chemical Society of Japan",
number = "6",

}

Kamada, K, Ohta, K, Shimizu, A, Kubo, T, Kishi, R, Takahashi, H, Botek, E, Champagne, B & Nakano, M 2010, 'Singlet diradical character from experiment', Journal of Physical Chemistry Letters, vol. 1, no. 6, pp. 937-940. https://doi.org/10.1021/jz100155s

Singlet diradical character from experiment. / Kamada, Kenji; Ohta, Koji; Shimizu, Akihiro; Kubo, Takashi; Kishi, Ryohei; Takahashi, Hideaki; Botek, Edith; Champagne, Benoît; Nakano, Masayoshi.

In: Journal of Physical Chemistry Letters, Vol. 1, No. 6, 18.03.2010, p. 937-940.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Singlet diradical character from experiment

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Shimizu, Akihiro

AU - Kubo, Takashi

AU - Kishi, Ryohei

AU - Takahashi, Hideaki

AU - Botek, Edith

AU - Champagne, Benoît

AU - Nakano, Masayoshi

PY - 2010/3/18

Y1 - 2010/3/18

N2 - 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.

AB - 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.

KW - General theory

KW - Molecular structure

KW - Quantum chemistry

UR - http://www.scopus.com/inward/record.url?scp=77950176865&partnerID=8YFLogxK

U2 - 10.1021/jz100155s

DO - 10.1021/jz100155s

M3 - Article

AN - SCOPUS:77950176865

VL - 1

SP - 937

EP - 940

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 0366-7022

IS - 6

ER -

Kamada K, Ohta K, Shimizu A, Kubo T, Kishi R, Takahashi H et al. Singlet diradical character from experiment. Journal of Physical Chemistry Letters. 2010 Mar 18;1(6):937-940. https://doi.org/10.1021/jz100155s