The Hydrogen Bond of the One-Dimensional Assembled Complex [Ni(2,2′-biimidazole)2]: The Effect of Transition Metals on the Hydrogen Bond

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机构：
[1] Mori, Hirotoshi
[2] Miyoshi, Eisaku
来源：
Miyoshi, E. (miyoshi@asem.kyushu-u.ac.ap) | 1600年 / Chemical Society of Japan卷 / 77期
关键词：
Complexation - Potential energy - Probability density function - Transition metals;
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摘要：
The topologies of hydrogen-bond potential energy surfaces of one-dimensional assembled 2,2′-biimidazole (H2bim) and its deprotonated Ni complex ([Ni11(Hbim)2]) were investigated by density functional theory calculations at the B3LYP/CEP-31G(d,p) level. It was revealed that the formation of coordination bonds between Hbim and Ni makes the N-HN hydrogen bond between Hbim units linear and strong.
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