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.
|ジャーナル||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|出版ステータス||Published - 2000|
|イベント||Proceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99) - Kyoto, Jpn|
継続期間: 1999 11月 30 → 1999 12月 2
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