title: A Monte Carlo-quantum mechanics study of a solvatochromic π* probe.
abstract: The solvation and the solvatochromic behavior of 5-(dimethylamino)-5'-nitro-2,2'-bithiophene 1, the basis of a π* 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.
authors.affiliation: Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Bernando O'Higgins 3363, Santiago, Chile. moises.dominguez@usach.cl.|Facultad de Química y Biología, Universidad de Santiago, Casilla 40, Correo 33, Santiago, Chile. moises.dominguez@usach.cl.
authors.forename: Moisés
authors.initials: M
authors.lastname: Domínguez
authors.affiliation: Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Bernando O'Higgins 3363, Santiago, Chile.|Facultad de Química y Biología, Universidad de Santiago, Casilla 40, Correo 33, Santiago, Chile.
authors.forename: Marcos Caroli
authors.initials: MC
authors.lastname: Rezende
keywords: Bithiophene dye; QM/MM simulation; Solvation; Solvatochromism