Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters

被引:5
作者
Perez, Natalia Marcomini [1 ,2 ]
Higashijima, Gabrielle Yumi [1 ]
Ramos, Vania Martins [2 ]
de Lima Batista, Ana Paula [1 ]
Nikolaou, Sofia [1 ]
机构
[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Lab Atividade Biol & Quim Supramol Supramol Compo, Dept Quim, BR-14040901 Ribeirao Preto, SP, Brazil
[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Lab Computac Espectroscopia & Cinet, Dept Quim, BR-14040901 Ribeirao Preto, SP, Brazil
基金
巴西圣保罗研究基金会;
关键词
Solvatochromism; Multiparametric analysis; Ruthenium complexes charge transfer bands; Density functional theory; Natural transition orbitals;
D O I
10.1016/j.poly.2020.114944
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
In this work, we describe a combined experimental and theoretical study focused on the solvatochromic effects of eight different solvents on the UV absorption spectrum of three distinct oxo-centered carbonyl-triruthenium clusters of general formula [Ru3O(CH3COO)(6)(CO)(L)(2)], where L=(1) 2,6-dimethylpyrazine (dmpz), (2) pyridine (py), and (3) 4-aminopyridine (ampy). Due to the nature of the ancillary ligands, the charge transfer (CT) absorption band of each complex have a different shift as the solvent polarity/polarizability increases. These shifts have been rationalized using a combined Density Functional/Time-Dependent Density Functional theory and two popular solvatochromic scales: the Catalan and the Kamlet-Taft models. According to the Kamlet-Taft method, the ability of the solvent to donate a proton in a solvent-solute hydrogen bond is more essential on describing the solvatochromic properties of 3 than 1, being also more relevant than solvent polarity. The employed solvatochromic scales also corroborate the preferential solvation behavior of these complexes. (C) 2020 Elsevier Ltd. All rights reserved.
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页数:9
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