Paper Citing NAMD - Abstract
Mascayano, Carolina; Caroli Rezende, Marcos; Mendez, Carolina; Nunez, Gabriel; Chiang, Valeska
Solute-Solvent Interactions in Solutions of Solvatochromic Phenoxides: A Dynamics Simulation Study
JOURNAL OF SOLUTION CHEMISTRY, 38:363-371, MAR 2009
Solute-solvent interactions in protic (water, methanol and 2-propanol) and aprotic (DMSO) solvents of four solvatochromic phenoxides, the 4- and 2-pyridiniophenoxides, Brooker's merocyanine and the N-methyloxyquinolinium betaine, were investigated with the aid of molecular dynamics simulations. Although the size of the first solvation shell of the phenoxide oxygen of all betaines remains constant in the three protic solvents, it comprises increasingly fewer solvent molecules as the volume of the hydroxylic solvent increases. In DMSO, the donor phenoxide group of the 4-pyridiniophenoxide betaine is loosely solvated, leading to an internal charge-transfer with smaller transition energies than in protic media.
