Theoretical study of the solvatochromism of a donor-acceptor bithiophene

被引：6

作者：

Elias Dominguez, Moises ^{[1
,2
]}

Caroli Rezende, Marcos ^{[2
]}

Marquez, Sebastian ^{[2
]}

机构：

[1] Free Univ Berlin, Inst Chem & Biochem, D-14195 Berlin, Germany

[2] Univ Santiago, Fac Quim & Biol, Santiago, Chile

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 02期

关键词：

Polarization effects; QM/MM simulation; Solvation; Solvatochromic shifts; INTERMOLECULAR POTENTIAL FUNCTIONS; CARLO-QUANTUM-MECHANICS; ORTHO-BETAINE; SHIFT; SOLVENTS; POLARITY; MEROCYANINE; RELAXATION; WATER; DYES;

D O I：

10.1007/s00894-012-1593-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：689 / 696

页数：8

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