Abstract
Inquest for efficient Lewis base an in-silico investigation on NH3 and its structurally similar molecules has been carried out. It has been observed that the ionization energy of the groups attached to the N-centre plays a vital role in determining their stability and reactivity. Among different groups, superalkali ligands make a better Lewis base. Several conceptual DFT descriptors like electrophilicity, nucleophilicity, dual descriptors have been used to analyse the stability and reactivity of the proposed Lewis base. The calculated charge transfer descriptor describes the efficiency of the designed Lewis base to form an adduct with Lewis acid. nc-2e (n = 1,2) AdNDP calculation lends additional support to the bonding of the studied molecules.
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