Spin States in Biochemistry and Inorganic Chemistry - Influence on Structure and Reactivity
Spin States in Biochemistry and Inorganic Chemistry - Influence on Structure and Reactivity
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生物化学和无机化学中的自旋态 - 对结构和反应性的影响
DOI：
10.1002/9781118898277.ch5
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Deeth R
中科院分区：
文献类型：
--
作者：
Deeth R
本章概述了自旋交叉（SCO）的发展，它的现状，和可能的未来发展，主要集中在单核系统。最广泛研究的SCO材料涉及六配位过渡金属（TM）中心。SCO研究的一个主要主题是寻求以室温为中心的滞后材料。对Fe（II）系统的广泛研究已经导致发现了许多具有这些期望的热SCO性质的材料。可能，两个最广泛开发的实例是基于桥接三唑配体的1D配位聚合物和包含将Fe离子桥接到低自旋d8中心的氰化物配体的延伸平面的霍夫曼结构，其中Fe配位由氮供体完成。对于SCO复合物，需要知道高自旋（HS）和低自旋（LS）态的结构和自旋态能量。通过密度泛函理论（DFT）可以很容易地获得精确的结构。
This chapter provides an overview of the development of spin crossover (SCO), its current status, and possible future developments, and focuses mainly on mononuclear systems. The most widely studied SCO materials involve six‐coordinate transition metal (TM) centers. A major theme of SCO research is the quest for hysteretic materials with transitions centered around room temperature. Extensive research on Fe(II) systems has lead to the discovery of a number of materials with these desirable thermal SCO properties. Probably, the two most widely developed examples are the 1D coordination polymers based on bridging triazole ligands and the Hoffman structures comprising extended planes of cyanide ligands bridging FeIIions to low‐spin d8centers with the Fe coordination completed by nitrogen donors. For SCO complexes, one need to know the structures and spin‐state energies for both high spin (HS) and low spin (LS) states. Accurate structures are readily obtainable via density functional theory (DFT).