Istituto dei materiali per l'elettronica ed il magnetismo     
Calzolari A., Monti S., Ruini A., Catellani A. Hydration of cyanin dyes. In: Journal of Chemical Physics, vol. 132 (11) article n. 114304. American Institute of Physics, 2010.
We investigated the hydration properties of the cyanin dye molecule in the ionic flavylium configuration, through massive classical (force field) and ab initio (Car-Parrinello) molecular dynamics simulations at room temperature. Classical and quantum mechanical results coherently describe the structure of the first solvation shell. We discuss the hydrophobicity/hydrophilicity of the molecule in terms of attractive lateral hydroxyl-water and repulsive carbon pi-water interactions. The analysis of the electronic structure shows a net polarization and a molecular orbital redistribution induced by the polar solvent on the intrinsic (gas phase) properties of the dye. Changing the properties of the molecule, the hydration effects should be carefully taken into account in the further interactions of cyanin with the external environment.
DOI: 10.1063/1.3352380
Subject ab initio calculations
molecular dynamics method
molecule-molecule reactions

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