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溶液中金属配合物共振拉曼光谱的精确且可行的计算：以[Ru(bpy)₃](²⁺)为例进行研究

Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study.

作者信息

Baiardi Alberto, Latouche Camille, Bloino Julien, Barone Vincenzo

机构信息

Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

出版信息

Dalton Trans. 2014 Dec 21;43(47):17610-4. doi: 10.1039/c4dt02151g.

DOI:10.1039/c4dt02151g
PMID:25207752
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4627507/
Abstract

Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.

摘要

在此，我们提出了一种全新且颇具前景的方法，用于对溶液中金属配合物的振动共振拉曼光谱进行高分辨率建模。该模型在一个能够处理含过渡金属的大分子体系的计算工具中，明确纳入了杜什insky耦合、溶剂效应和非谐校正。

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本文引用的文献

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TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids.有机染料可见吸收光谱的 TD-DFT 性能：常规与长程混合。
J Chem Theory Comput. 2008 Jan;4(1):123-35. doi: 10.1021/ct700187z.
2
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems.计算振动分辨光谱的完全集成方法：从小分子到宏观系统。
J Chem Theory Comput. 2009 Mar 10;5(3):540-54. doi: 10.1021/ct8004744. Epub 2009 Feb 19.
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Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.溶液中大型体系的计算光谱学：DFTB/PCM和TD-DFTB/PCM方法
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5
Infrared vibrational spectroscopy of [Ru(bpy)2(bpm)]2+ and [Ru(bpy)3]2+ in the excited triplet state.处于激发三重态的[Ru(bpy)2(bpm)]2+和[Ru(bpy)3]2+的红外振动光谱。
Inorg Chem. 2014 Mar 3;53(5):2481-90. doi: 10.1021/ic402474t. Epub 2014 Feb 14.
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