摘要
二核钼簇合物Mo_2S_4(i-mnt)_2(Et_4N)_2和(Et_4N)_3K[Mo_2S_4(i-mnt_2)]_2[i-mnt=S_2C(CN)^(2-)]的阴离子在晶体中构成独特的链状结构,本文采用扩展的Hückel近似下的紧束缚能带方法,计算了它们的能带结构.结果表明,相邻簇阴离子间存在弱的相互作用,它是形成链状结构的基础.链状结构与晶体的半导体性质相关联.态密度和晶体轨道重叠布居反映了晶体中电荷分布状况及化学成键特点,与晶体结构分析、NMR谱学表征结果相符合.
The anions of complexes Mo2S4(i - mnt)2(Et4N)2 and (Et4N)3K[Mo2S4(i - mnt)2]2[i - mnt = S2C(CN)2-] form special chains in the crystals. In this paper, their band structures have been studied by using the tight - binding energy band method within the extended Huckel scheme. It is found that there exist weak interactions between adjacent anions and this kind of interactions is the basis for the formation of the chain. The chain structures are correlated with the semiconducting properties of the crystals. The calculated densities of states and crystal orbital overlap populations show the charge distributions and chemical bonding properties which coincide with the experimental results.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第11期1117-1122,共6页
Acta Chimica Sinica
基金
国家自然科学基金(19605004)
福建省自然科学基金
结构化学国家重点实验室基金
关键词
二核
钼硫簇合物
紧束缚能带
计算
能带结构
[Mo2S4(i - mnt)2]2 anions
tight - binding energy band calculations
structures and properties