Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 2, Pages 689-696Publisher
SPRINGER
DOI: 10.1007/s00894-012-1593-y
Keywords
Polarization effects; QM/MM simulation; Solvation; Solvatochromic shifts
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Funding
- Fondo Nacional de Desarrollo Cientifico Tecnologico [1100022]
- Comision Nacional de Investigacion Cientifica y Tecnologica [24090025]
- Becas Chile
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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.
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