Cyanide anion sensing mechanism of 1,3,5,7-tetratolyl aza-BODIPY: Intramolecular charge transfer and partial configuration change
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DOI: 10.1016/j.cplett.2016.12.025
Abstract: Abstract The cyanide anion sensing mechanism of 1,3,5,7-tetratolyl aza-BODIPY (1) has been rigorously investigated using density functional theory and time dependent-density functional theory methods. Mulliken charge distribution and Natural Bond Orbital analysis reveals that cyanide… read more here.
Keywords: tetratolyl aza; cyanide anion; charge; mechanism tetratolyl ... See more keywords