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A charge transfer hydrogen bonded complex between the electron donor(proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor(proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. Thestability constant recorded high values indicating the high stability of theformed complex. In chloroform, ethanol, methanol and acetonitrile were foundthe stoichiometric ratio 1:1. The solid complex was prepared and characterizedby different spectroscopy techniques. FTIR, 1H and 13CNMR studies supported the presence of proton and charge transfers in the formedcomplex. Complemented with experimental results, molecular modelling using thedensity functional theory (DFT) calculations was carried out in the gas,chloroform and methanol phases where the existence of charge and hydrogentransfers. Finally, a good consistency between experimental and theoreticalcalculations was found confirming that the applied basis set is the suitableone for the system under investigation.

open journal of physical chemistry

Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine