Abstract

(DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis-chelates with photoactive moieties (imidazole and benzimidazole derivatives of azo compounds, azomethines, and stilbenes) exhibiting the behavior of molecular magnetic switches by the light-driven coordination-induced spin state switching (LD-CISSS) mechanism. The structural and energy characteristics of the complexes favorable to or restricting the applicability of these complexes as molecular switches were determined.

中文翻译：

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基于 Ni(II) 偶氮甲碱双螯合物的 LD-CISSS 型分子开关。量子化学建模

摘要

进行 (DFT/B3LYP/6-311++G(d,p)) 计算以研究具有光敏部分（偶氮化合物的咪唑和苯并咪唑衍生物、偶氮甲碱和茋）的 Ni(II) 偶氮甲碱双螯合物表现出的行为通过光驱动配位诱导自旋态切换（LD-CISSS）机制实现分子磁开关。确定了有利于或限制这些配合物作为分子开关的应用的配合物的结构和能量特征。