Published in: Journal, Volume : 1035, Pages : 174-182
Author : Kumar, Ajit; Kumar, Virendra; Neeraj; Upadhyay, K. K.; Roychowdhury, P. K.
Abstract : Three simple Schiff base receptors I-III containing pyrene skeletons were designed and synthesized. The intramol. hydrogen bonding between aldimine N-atom and phenolic OH of these Schiff bases play a crucial role towards their sensing behavior against fluoride. The receptor III exhibited total selectivity towards fluoride in acetonitrile. The basis of the above designing at the MO level was studied through d. functional theory (DFT) and time dependent d. functional theory (TD-DFT). The observed structure dependence of the binding selectivity may provide guidelines for the development of new colorimetric/fluorescent sensors for F- of further high selectivity.