Abstract
Motivated by the medical interest in methylene blue as potential anti-Alzheimer agent, the charge densities of three salt structures containing the methylene blue cation with nitrate (as dihydrate), chloride (as pentahydrate) and thiocyanate counter-ions were generated by application of the invariom formalism and examined. The so-obtained charge density distributions were analyzed using the QTAIM formalism to yield bond topological and atomic properties. The atomic charges on the methylene blue cation indicate a delocalized charge distribution; only a small positive charge on the sulfur atom was found. Electrostatic potentials mapped onto iso-surfaces of electron density for the cations, and for the methylene blue cations with anions, were compared. The effect of hydrogen disorder on the molecular electrostatic potential was investigated for the thiocyanate structure.
Acknowledgement
The authors are grateful to the Deutsche Forschungsgemeinschaft (DFG) for financial support through project DI 921/6-1.
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