High-spin state instability in nitroxide triradical coupled through m-phenylene

Kazunari Yoshizawa; Takako Kuga; Masashi Hatanaka; Kazuyoshi Tanaka; Tokio Yamabe

doi:10.1016/s0379-6779(97)80427-4

High-spin state instability in nitroxide triradical coupled through m-phenylene

Kazunari Yoshizawa, Takako Kuga, Masashi Hatanaka, Kazuyoshi Tanaka, Tokio Yamabe

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The electronic structure of 2-methoxy-1,3,5-benzenetriyltris (N-hydronitroxide) (MBTN) is discussed with the ab initio molecular orbital method at the second-order Møller-Plesset perturbation level of theory. The result explains why high-spin states are unstable in some hindered nitroxide di-and triradicals coupled through m-phenylene.

Original language	English
Pages (from-to)	1765-1766
Number of pages	2
Journal	Synthetic Metals
Volume	85
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)80427-4
Publication status	Published - Mar 15 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/s0379-6779(97)80427-4

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title = "High-spin state instability in nitroxide triradical coupled through m-phenylene",

abstract = "The electronic structure of 2-methoxy-1,3,5-benzenetriyltris (N-hydronitroxide) (MBTN) is discussed with the ab initio molecular orbital method at the second-order M{\o}ller-Plesset perturbation level of theory. The result explains why high-spin states are unstable in some hindered nitroxide di-and triradicals coupled through m-phenylene.",

author = "Kazunari Yoshizawa and Takako Kuga and Masashi Hatanaka and Kazuyoshi Tanaka and Tokio Yamabe",

note = "Funding Information: Acknowledgements This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. Numerical calculations were carried out at the Data Processing Center of Kyoto University, the Supercomputer Laboratory of the Institute for Chemical Research of Kyoto University, and the Institute for Fundamental Chemistry.",

year = "1997",

month = mar,

day = "15",

doi = "10.1016/s0379-6779(97)80427-4",

language = "English",

volume = "85",

pages = "1765--1766",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier BV",

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TY - JOUR

T1 - High-spin state instability in nitroxide triradical coupled through m-phenylene

AU - Yoshizawa, Kazunari

AU - Kuga, Takako

AU - Hatanaka, Masashi

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

N1 - Funding Information: Acknowledgements This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. Numerical calculations were carried out at the Data Processing Center of Kyoto University, the Supercomputer Laboratory of the Institute for Chemical Research of Kyoto University, and the Institute for Fundamental Chemistry.

PY - 1997/3/15

Y1 - 1997/3/15

N2 - The electronic structure of 2-methoxy-1,3,5-benzenetriyltris (N-hydronitroxide) (MBTN) is discussed with the ab initio molecular orbital method at the second-order Møller-Plesset perturbation level of theory. The result explains why high-spin states are unstable in some hindered nitroxide di-and triradicals coupled through m-phenylene.

AB - The electronic structure of 2-methoxy-1,3,5-benzenetriyltris (N-hydronitroxide) (MBTN) is discussed with the ab initio molecular orbital method at the second-order Møller-Plesset perturbation level of theory. The result explains why high-spin states are unstable in some hindered nitroxide di-and triradicals coupled through m-phenylene.

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U2 - 10.1016/s0379-6779(97)80427-4

DO - 10.1016/s0379-6779(97)80427-4

M3 - Article

AN - SCOPUS:0039386138

SN - 0379-6779

VL - 85

SP - 1765

EP - 1766

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

High-spin state instability in nitroxide triradical coupled through m-phenylene

Abstract

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