Theoretical Studies of Magnetic Interactions in 2′, 5′-Dihydroxyphenyl Nitronyl Nitroxide Crystal

In order to investigate the ferromagnetic interaction in the α phase of 2′, 5′-dihydroxyphenyl nitronyl nitroxide (HQNN), semiempirical and ab initio molecular orbital calculations were carried out for several pair models of HQNN molecules extracted from the crystal structure. It was shown that the...

Full description

Saved in:
Bibliographic Details
Published in:Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals Molecular crystals and liquid crystals, 1997-10, Vol.306 (1), p.151-160
Main Authors: Oda, Akifumi, Kawakami, Takashi, Takeda, Sadamu, Mori, Wasuke, Matsushita, Michio M., Izuoka, Akira, Sugawara, Tadashi, Yamaguchi, Kizashi
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Exact sciences and technology
Exchange and superexchange interactions
Magnetic properties and materials
Magnetically ordered materials: other intrinsic properties
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In order to investigate the ferromagnetic interaction in the α phase of 2′, 5′-dihydroxyphenyl nitronyl nitroxide (HQNN), semiempirical and ab initio molecular orbital calculations were carried out for several pair models of HQNN molecules extracted from the crystal structure. It was shown that the effective exchange interaction (J ab ) for the nearest neighbor molecules is ferromagnetic, being in agreement with the experimental result. The hydroxyl groups and the methyl groups contribute to the ferromagnetic interaction in the α phase of HQNN crystal.
ISSN:1058-725X
DOI:10.1080/10587259708044561