Author(s)

Khairia M. Al-Ahmary^1*, Fatimah A. Alshehri^1,2, Faten M. Atlam³, Mohamed K. Awad³

¹University of Jeddah, College of Science, Department of Chemistry, Jeddah, Saudi Arabia.
²Department of Chemistry, Faculty of Science and Arts, University of Bisha, Alnamas, Saudi Arabia.
³Theoretical Applied Chemistry Unit (TACU), Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.

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.

2-Amino-4, 6-Dimethylpyridine, Charge Transfer, DFT, Hydrogen Bond, Molecular Modelling Computations, and Spectroscopy

Al-Ahmary, K. , Alshehri, F. , Atlam, F. and Awad, M. (2020) 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. Open Journal of Physical Chemistry, 10, 1-32. doi: 10.4236/ojpc.2020.101001.