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

摘要

New 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 H-1 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.