TITLE:
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
AUTHORS:
Khairia M. Al-Ahmary, Fatimah A. Alshehri, Faten M. Atlam, Mohamed K. Awad
KEYWORDS:
2-Amino-4, 6-Dimethylpyridine, Charge Transfer, DFT, Hydrogen Bond, Molecular Modelling Computations, and Spectroscopy
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.10 No.1,
February
13,
2020
ABSTRACT: 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.