A Monte Carlo-quantum mechanics study of a solvatochromic π* probe

被引：1
|
作者：
Dominguez, Moises [1 ,2 ]
Caroli Rezende, Marcos [1 ,2 ]
机构：
[1] Univ Santiago Chile, Fac Quim & Biol, Av Bernando OHiggins 3363, Santiago, Chile
[2] Univ Santiago, Fac Quim & Biol, Casilla 40,Correo 33, Santiago, Chile
来源：
JOURNAL OF MOLECULAR MODELING | 2016年 / 22卷 / 09期
关键词：
QM/MM simulation; Bithiophene dye; Solvatochromism; Solvation; INTERMOLECULAR POTENTIAL FUNCTIONS; TERNARY SOLVENT MIXTURES; PREFERENTIAL SOLVATION; KETOCYANINE DYE; BINARY-MIXTURES; SPECTROSCOPIC INVESTIGATIONS; PLUS WATER; AZO DYES; LIQUID; HALOCHROMISM;
D O I：
10.1007/s00894-016-3083-0
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 5-(dimethylamino)-5'-nitro-2,2'-bithiophene 1, the basis of a pi* scale of solvent polarities, was investigated theoretically in toluene, dichloromethane, methanol and formamide with a Monte Carlo and quantum mechanics (QM/MM) iterative approach. The calculated transition energies of the solvatochromic band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first solvation layer, besides showing good agreement with the experimental transitions, reproduced very well the positive solvatochromism of this probe in various solvents.
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页数：8
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