Spectroscopic characterisation and structural modelling of new hydrogen-bonded charge transfer complex between picric acid and 3-aminoquinoline

Abstract

ABSTRACTNew charge transfer hydrogen-bonded (HBCT) complex between the electron donor 3-aminoquinoline with the electron acceptor picric acid has been synthesised and characterised experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of UV–vis, IR and 1H NMR studies to characterise the complex in different hydrogen-bonded solvents. The studied reaction proceeded based on 1:1 stoichiometric ratio and the stability constant recorded high values. The solid complex was prepared and characterised by elemental analysis that confirmed its formation in 1:1. Both IR and NMR studies supported the existence of proton and charge transfers in the formed complex. In complemented with experimental results, molecular modelling using DFT using 31–6G(d,p) basis set was carried out in the gas phase where the existence of both charge and hydrogen transfers was reconfirmed in the obtained complex in full consistency with experimental results.