Paper Title
Mechanistic Theoretical Study of Organic Receptors

Abstract
In the present study, first the reactivity of 3-R-2-aminopyridine with two electrophiles (namely phenyl isothiocyanate and phenyl isocyanate) has been investigated using density functional theory (DFT) [1,2] and interpreted using chemical reactivity descriptors, to get further insights on the mechanism, the transition state corresponding was characterized for each reaction. Second the different interactions between N-Phenyl-N΄-2-pyridyl thiourea receptors and (Br, Cl, BF4, CF3CO2) anions have been investigated theoretically, the help of Bader's atoms in molecules (AIM) [3] are used to understand the binding properties of N, N-pyridyl phenyl thiourea receptors. KEY WORDS: AIM methods, DFT calculation, N,N-pyridyl thiourea, Switchable receptors.