Studies on Electronic Structure and Chemical Bond Features of the Coordinate Compound Crystal [Mn(H_2O)_4(NCS)_2]·(18-C-6)  

[Mn(H_2O)_4(NCS)_2]·(18-C-6)配合物晶体的电子结构与成键特性理论研究

作　　者：蔡政亭[1] 关大任[1] 樊悦朋 张瑞勤[2] 

机构地区：[1]山东大学化学学院 [2]山东大学物理系

出　　处：《Chinese Journal of Structural Chemistry》1990年第4期322-327,共6页结构化学（英文）

基　　金：国家教委科学基金

摘　　要：In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of states etc. calculated by means of CNDO/2 molecular orbital theory and based on a molecular fragment model of this compound. The results show that the main bonding fashion between the transition metal coordinate unit [Mn(H2O)4(NCS)2] and ether ring of 18-C-6 is quite highly localized hydrogen bond.

关 键 词：电子结构 18-冠(醚)-6 锰配合物 异硫氰酸 成键特性 电子态密度 

分 类 号：O614.711[理学—无机化学] O641.1[理学—化学]