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

• 作者: Faten M. Atlam Fatimah A. Alshehri Khairia M. Al-Ahmary Mohamed K. Awad
• 来源期刊: 物理化学期刊(英文)
• 学科: 化学
• 关键词: 2-Amino-4 6-Dimethylpyridine Charge Transfer DFT Hydrogen BOND Molecular Modelling COMPUTATIONS and Spectroscopy
• 年，卷（期）: wlhxqkyw_2020,（1）
• 页码范围: 1-32
• 页数: 32页
• 分类号: O62

摘要

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.