Intermolecular ferromagnetic interaction in the crystal of a diphenyl nitroxide derivative. The role of spin-polarized hydrogen atoms located near a neighboring N–O site
作者:Mitsutoshi Nakagawa、Takayuki Ishida、Motohiro Suzuki、Daisuke Hashizume、Masanori Yasui、Fujiko Iwasaki、Takashi Nogami
DOI:10.1016/s0009-2614(99)00116-5
日期:1999.3
The crystal of 9,9-dipropyl-9,10-dihydroacridin-10-yloxyl exhibited a positive Weiss constant (+0.77 K) ascribable to a three-dimensional network of ferromagnetic interactions. The orbital orthogonality between the antibonding N–O π∗ and H 1s orbitals was found in a nearly isosceles triangle geometry of neighboring H atoms and the N–O site. The following spin polarization scheme is proposed: N(↑)
9,9-二丙基-9,10-二氢ac啶-10-基氧基的晶体表现出正的魏斯常数(+0.77 K),这归因于铁磁相互作用的三维网络。反键N–Oπ *和H 1s轨道之间的轨道正交性是在相邻的H原子和N–O位置的近似等腰三角形的几何形状中发现的。下面自旋极化方案提出:N(↑)-C(↓)C Ô(↑)-C米(↓)-H米(↑)⋯ (↑)-N,其中ö -和米-位置是根据N–O组定义的。