Theoretical study of the solvatochromism of a donor-acceptor bithiophene
Theoretical study of the solvatochromism of a donor-acceptor bithiophene
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供体-受体联噻吩溶剂化显色的理论研究
DOI：
10.1007/s00894-012-1593-y
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发表时间：
2013
影响因子：
2.2
通讯作者：
Sebastián Márquez
中科院分区：
文献类型：
--
作者：
M. Domínguez;M. Rezende;Sebastián Márquez
采用迭代分子和量子力学（QM/MM）方法研究了5-（甲硫基）-5′-硝基-2，2 ′-联噻吩1在乙醚、二氯甲烷、乙腈、甲醇和甲酰胺中的溶剂化和溶致变色行为.计算的最长波长溶致变色吸收带为1，作为统计不相关构型的平均值获得，包括第一和第二溶剂化层的溶质和显式溶剂分子，与实验结果非常一致。图研究给体-受体联噻吩在宽溶剂极性范围内的溶剂化和溶致变色
The solvation and the solvatochromic behavior of the 5-(methylthio)-5′-nitro-2,2′-bithiophene 1 in diethyl ether, dichloromethane, acetonitrile, methanol and formamide was theoretically investigated with an iterative molecular and quantum mechanics (QM/MM) approach. Calculated longest-wavelength solvatochromic absorption band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first and second solvation layer, were in excellent agreement with the experimental results.FigureStudy of the solvation and the solvatochromism of a donor-acceptor bithiophene in a wide range of solvent polarities