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Chemical bonding alteration upon electronic excitation in transition metal complexes

机译：过渡金属配合物中电子激发后的化学键改变

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Chemical bonding alteration accompanying various processes, such as direct fast ligand dissociation, bond formation, isomerization, linkage isomerism or ring closing/opening in a wide range of transition metal complexes coordinated to specific ligands is discussed on the basis of electronic density fluctuations upon UV/vis irradiation. Based on recent experimental studies completed by computational examination, it is shown that simple analysis in terms of bonding and anti-bonding orbitals involved in one-electron excitations is too limited to decipher the complicated mechanisms that underlie light-activated reactive channels leading to unsaturated metal complexes, meta-stable conformers or photo-switches, the properties of which are used in fast-evolving fields of chemistry, biology and advanced materials. Combining time-resolved spectroscopy and various methods of quantum chemistry and dynamics should improve our knowledge of the early events occurring within the first ps. Within this time-scale the original electronic density will evolve rapidly following reactive channels or being trapped in minima, the branching ratio between the different decay pathways being controlled by the active vibrational normal modes of the molecule in its specific environment. As soon as the molecule is trapped into the low-lying potential energy surfaces associated with the triplet states its journey can be chaotic due to shallow minima. (C) 2016 Elsevier B.V. All rights reserved.
机译：在紫外/紫外光下电子密度波动的基础上，讨论了伴随着各种过程的化学键改变，例如直接快速的配体解离，键形成，异构化，键合异构或在与特定配体配合的多种过渡金属配合物中的开环/开环。可见光。根据最近通过计算检查完成的实验研究，结果表明，单键激发涉及的键合和反键合轨道的简单分析过于局限，不足以破译光活化反应性通道导致不饱和金属的复杂机理。配合物，亚稳定构象体或光开关，其特性被用于化学，生物学和高级材料等快速发展的领域。将时间分辨光谱学与量子化学和动力学的各种方法相结合，应该可以提高我们对第一ps内发生的早期事件的了解。在此时间范围内，原始电子密度将随反应性通道快速发展或陷于极小，不同衰减路径之间的分支比受分子在其特定环境中的主动振动法向模式控制。一旦分子被捕获到与三重态相关的低层势能表面中，由于最小的浅层，其行程就会变得混乱。 （C）2016 Elsevier B.V.保留所有权利。

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