Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 14, Issue 24, Pages 7351-7357Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200800547
Keywords
crystal violet; density functional calculations; octopolar molecules; photodissociation; solvent effects
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We present a joint experimental and theoretical study of the photoabsorption and photodissociation behavior of crystal violet, that is, the tris[p-(dimethylamino)phenyl]methylcation. The photodissociation spectra of isolated and microsolvated crystal violet have been measured. A single band is observed for the bare cation. This is in good agreement with calculated vibronic absorption spectrum based on time-dependent density functional theory calculations. The interaction of crystal violet with a single water molecule shifts and broadens the photodissociation spectrum, so that is approaches the spectrum obtained in solution. theoretical calculations of the structure of the complex suggest that the shift in the absorption spectrum originates from a water molecule bonding with the central carbon atom of crystal violet.
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