Crystallography of molecular excited states. Transition-metal nitrosyl complexes and the study of transient species
Crystallography of molecular excited states. Transition-metal nitrosyl complexes and the study of transient species
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DOI：
10.1039/a708604k
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发表时间：
1998-03-21
期刊：
影响因子：
--
通讯作者：
Culp, K
中科院分区：
文献类型：
--
作者：
Coppens, P;Fomitchev, DV;Culp, K
晶体中光诱导过程的研究是晶体学研究的前沿领域，这需要发展新的实验和计算方法。在一系列的研究中，过渡金属亚硝酰络合物在光照射下产生的长寿命亚稳态已经被确定为η（2）亚硝酰和异亚硝酰键合异构体，并且已经确定了它们的详细几何结构，用密度泛函理论计算表明，这些粒子对应于基态势能面上的极小值。同步辐射源的时间结构为在原子水平上研究晶体中瞬态粒子的时间分辨提供了可能。
The study of photoinduced processes in crystals is a frontier area of crystallographic research, which requires development of novel experimental and computational methods, In a series of studies, long-lived metastable states, generated upon photoirradiation of transition-metal nitrosyl complexes, have been identified as eta(2) nitrosyl and isonitrosyl linkage isomers, and their detailed geometry has been determined, Calculations using density functional theory indicate that the species correspond to minima on the ground-state potential energy surface, The time-structure of synchrotron sources opens the possibility of time-resolved studies of transient species in crystals at the atomic level, Possible strategies for such experiments are described.