TY - JOUR
T1 - Haldane gap system
T2 - Proceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99)
AU - Ishii, Tomohiko
AU - Yamashita, Masahiro
AU - Hara, Hatsune
AU - Aizawa, Naoko
AU - Matsuzaka, Hiroyuki
AU - Ikemoto, Isao
N1 - Funding Information:
Sekine (Shizuoka University) for fruitful discussion, useful technical advice and encouragement. This work is supported partly by Grant-in-Aid for Science Research No. 1.0149104 and 11 165235 from the Ministry of Education, Science and Culture, Japan.
PY - 2000
Y1 - 2000
N2 - The electronic structure of typical s = 1 Haldane gap compounds such as [Ni(NH2(CH2)3NH2)2N3]ClO4 (NINAZ), [Ni(NH2CH2C(CH3)2 CH2NH2)2N3]ClO4 (NDMAZ) and [Ni(NH2CH2C(CH3)2CH2 NH2)2N3]PF6(NDMAP) have been investigated by means of discrete variational (DV)-Xα molecular orbital calculation. The DV-Xα calculations of these compounds reveal the importance of the overlap population analysis of bridging N3- ligands, suggesting the tendency of the well-balance intramolecular overlap dispersion in the bridged N3- molecule is correlated with the larger Haldane gap Eg.
AB - The electronic structure of typical s = 1 Haldane gap compounds such as [Ni(NH2(CH2)3NH2)2N3]ClO4 (NINAZ), [Ni(NH2CH2C(CH3)2 CH2NH2)2N3]ClO4 (NDMAZ) and [Ni(NH2CH2C(CH3)2CH2 NH2)2N3]PF6(NDMAP) have been investigated by means of discrete variational (DV)-Xα molecular orbital calculation. The DV-Xα calculations of these compounds reveal the importance of the overlap population analysis of bridging N3- ligands, suggesting the tendency of the well-balance intramolecular overlap dispersion in the bridged N3- molecule is correlated with the larger Haldane gap Eg.
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U2 - 10.1080/10587250008038283
DO - 10.1080/10587250008038283
M3 - Conference article
AN - SCOPUS:0033653126
VL - 342
SP - 309
EP - 318
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
SN - 1542-1406
Y2 - 30 November 1999 through 2 December 1999
ER -