Paper Citing NAMD - Abstract
Dominguez, M.; Rezende, M. Caroli
The Cationic Halochromism of Phenolate Betaines: Molecular Dynamics and Quantum Mechanics Studies
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 7:995-1003, DEC 2010
The cationic halochromism of phenolate betaines was reproduced with the aid of a simple theoretical model, by calculation of the longest wavelength transition energies of supermolecules obtained by positioning a cation M(n+) at a variable distance from the oxygen atom of the dye. The theoretical results were compared with experimental data for three systems, Reichardt's betaine 1, Brooker's merocyanine 2 and the N-methyl-8-oxyquinolinium dye 3. The model was validated by molecular dynamics simulations of solutions of dye 3, in methanol and DMSO, in the presence of variable concentrations of Na(+).
