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.
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。
相似文献
1
Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study.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
Dalton Trans. 2014 Dec 21;43(47):17610-4. doi: 10.1039/c4dt02151g.
2
The characterization of the high-frequency vibronic contributions to the 77 K emission spectra of ruthenium-am(m)ine-bipyridyl complexes, their attenuation with decreasing energy gaps, and the implications of strong electronic coupling for inverted-region electron transfer.钌胺（亚胺）联吡啶配合物在77K发射光谱中的高频振动电子贡献的表征、其随能隙减小的衰减以及强电子耦合对反转区电子转移的影响。
J Phys Chem A. 2005 Jun 2;109(21):4671-89. doi: 10.1021/jp050263l.
3
Surface-enhanced Raman scattering and surface-enhanced resonance Raman scattering excitation profiles of Ag-2,2'-bipyridine surface complexes and of [Ru(bpy)3]2+ on Ag colloidal surfaces: manifestations of the charge-transfer resonance contributions to the overall surface enhancement of Raman scattering.Ag-2,2'-联吡啶表面配合物及[Ru(bpy)₃]²⁺在Ag胶体表面的表面增强拉曼散射和表面增强共振拉曼散射激发谱：电荷转移共振对拉曼散射整体表面增强贡献的表现
Inorg Chem. 2000;39(16):3551-9. doi: 10.1021/ic991372f.
4
Probing the excited states of Ru(II) complexes with dipyrido[2,3-a:3',2'-c]phenazine: a transient resonance raman spectroscopy and computational study.用二吡啶并[2,3-a:3',2'-c]吩嗪探究钌（II）配合物的激发态：瞬态共振拉曼光谱和计算研究
J Phys Chem A. 2005 Mar 31;109(12):2948-56. doi: 10.1021/jp040637v.
5
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution.水溶液中单核钌-水-多吡啶配合物电子结构的溶剂及氧化/去质子化效应的理论研究
Phys Chem Chem Phys. 2023 Sep 20;25(36):24475-24494. doi: 10.1039/d3cp02154h.
6
High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases.包括非谐校正的过渡金属配合物的高精度振动计算：以二茂铁、二茂钌和二茂锇为测试案例
J Chem Theory Comput. 2014 Oct 14;10(10):4565-73. doi: 10.1021/ct5006246. Epub 2014 Aug 29.
7
Excited-state spectroscopic investigations of multinuclear complexes based on [Ru(bpy)3](2+) moieties connected to 2,2'-bipyridine and 2,2';6',2''-terpyridine ligands.基于[Ru(bpy)3](2+) 部分与 2,2'-联吡啶和 2,2';6',2''-三联吡啶配体连接的多核配合物的激发态光谱研究。
Dalton Trans. 2013 Dec 21;42(47):16527-37. doi: 10.1039/c3dt52153b.
8
A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.一种稳健且有效的与时间无关的方法，用于计算凝聚相中大分子的共振拉曼光谱，同时考虑杜施insky效应、赫兹伯格 - 泰勒效应、非谐效应和环境效应。
J Chem Theory Comput. 2014 Jan 14;10(1):346-363. doi: 10.1021/ct400932e.
9
Ground and excited state resonance Raman spectra of an azacrown-substituted [(bpy)Re(CO)3L]+ complex: characterization of excited states, determination of structure and bonding, and observation of metal cation release from the azacrown.氮杂冠醚取代的[(bpy)Re(CO)₃L]+配合物的基态和激发态共振拉曼光谱：激发态表征、结构与键合测定以及氮杂冠醚中金属阳离子释放的观察
J Phys Chem A. 2007 Jan 11;111(1):50-8. doi: 10.1021/jp065563x.
10
CH Stretching Region: Computational Modeling of Vibrational Optical Activity.CH伸缩区域：振动光学活性的计算建模。
J Chem Theory Comput. 2013 Jul 9;9(7):3096-108. doi: 10.1021/ct400285n. Epub 2013 Jun 11.
引用本文的文献
1
A Molecular Photosensitizer in a Porous Block Copolymer Matrix-Implications for the Design of Photocatalytically Active Membranes.一种在多孔嵌段共聚物基质中的分子光增敏剂——对光催化活性膜设计的启示。
Chemistry. 2021 Dec 6;27(68):17049-17058. doi: 10.1002/chem.202102377. Epub 2021 Oct 12.
2
On the Origins of Some Spectroscopic Properties of "Purple Iron" (the Tetraoxoferrate(VI) Ion) and Its Pourbaix Safe-Space.关于“紫铁”（四氧化六铁(VI)离子）一些光谱性质及其 Pourbaix 安全空间的起源。
Molecules. 2021 Aug 30;26(17):5266. doi: 10.3390/molecules26175266.
3
String-Attached Oligothiophene Substituents Determine the Fate of Excited States in Ruthenium Complexes for Photodynamic Therapy.寡聚噻吩取代的联吡啶钌配合物的光动力治疗：激发态命运取决于取代基
J Phys Chem A. 2021 Aug 19;125(32):6985-6994. doi: 10.1021/acs.jpca.1c04900. Epub 2021 Aug 9.
4
The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.虚拟多频光谱仪：光谱学的一种新范式。
Wiley Interdiscip Rev Comput Mol Sci. 2016 Mar/Apr;6(2):86-110. doi: 10.1002/wcms.1238.
5
General formulation of vibronic spectroscopy in internal coordinates.内坐标下电子振动光谱的一般形式。
J Chem Phys. 2016 Feb 28;144(8):084114. doi: 10.1063/1.4942165.
本文引用的文献
1
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.
3
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
J Chem Theory Comput. 2013 Apr 9;9(4):2052-71. doi: 10.1021/ct301050x. Epub 2013 Mar 18.
4
A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.一种稳健且有效的与时间无关的方法，用于计算凝聚相中大分子的共振拉曼光谱，同时考虑杜施insky效应、赫兹伯格 - 泰勒效应、非谐效应和环境效应。
J Chem Theory Comput. 2014 Jan 14;10(1):346-363. doi: 10.1021/ct400932e.
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.
6
Highly efficient dye-sensitized solar cells based on panchromatic ruthenium sensitizers with quinolinylbipyridine anchors.基于具有喹啉联吡啶锚的全色钌敏化剂的高效染料敏化太阳能电池。
Angew Chem Int Ed Engl. 2014 Jan 3;53(1):178-83. doi: 10.1002/anie.201305975. Epub 2013 Nov 11.
7
Anion encapsulation and geometric changes in hepta- and hexanuclear copper(I) dichalcogeno clusters: a theoretical and experimental investigation.阴离子包合物和七核及六核铜（I）二硫属元素簇的几何变化：理论与实验研究。
Inorg Chem. 2013 Nov 18;52(22):13253-62. doi: 10.1021/ic402207u. Epub 2013 Oct 30.
8
Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states.钌（II）或锇（II）双（三联吡啶）发色团与扩展吡啶鎓受体的分子二元体系：MLCT与电荷分离激发态之间的平衡
Inorg Chem. 2013 Oct 21;52(20):11944-55. doi: 10.1021/ic401639g. Epub 2013 Oct 3.
9
Shape modulation of octanuclear Cu(I) or Ag(I) dichalcogeno template clusters with respect to the nature of their encapsulated anions: a combined theoretical and experimental investigation.八核铜（I）或银（I）二硫属元素模板簇的形态调制与所包封阴离子的性质有关：理论与实验的综合研究。
Inorg Chem. 2013 Jul 1;52(13):7752-65. doi: 10.1021/ic400959a. Epub 2013 Jun 10.
10
Distance dependent electron transfer at TiO2 interfaces sensitized with phenylene ethynylene bridged Ru(II)-isothiocyanate compounds.联苯乙炔桥联钌（II）-异硫氰酸根化合物敏化 TiO2 界面上的距离相关电子转移。
J Am Chem Soc. 2013 Jun 5;135(22):8331-41. doi: 10.1021/ja402193f. Epub 2013 May 21.
Zotero 插件