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Abstract
The hypothetical molecule 4-dimethylaminopyridinium salicylate monohydrate was synthesized and investigated leveraging FT-IR spectra, UV visible, NMR and quantum chemical calculations and also compared with its precursor molecules 4-dimethylamino pyridine and salicylic acid in the present work. To explore the impingement of hydrogen bonding on molecule the geometrical parameters, interaction energies, and vibrational spectra are employed. Natural Bond Orbital analysis indicated the existence of intermolecular hydrogen bonding N–H…O contact, which is mediated by a hyperconjugative interaction between the carbonyl oxygen atom donor and the pyridine ring N–H acceptor. The stretching wavenumber of hydrogen bond donor O–H and hydrogen bond acceptor C–O is red shifted due to elongation in respective bond lengths, according to vibrational analysis. The presence of intermolecular charge transfer from electron-rich pyridine to electron-deficient salicylate is revealed by FMO analysis, and this is corroborated by charge transfer due to excitation. A molecular docking simulation was also executed to better understand the structure-activity relation and further antibacterial tests confirmed that the compound inhibits the bacterial pathogens.
Acknowledgements
The authors thank Dr. I. Hubert Joe, Associate Professor of Department of Physics, Kerala University for granting us permission to do computational works in their Research Lab.
Disclosure statement
No potential conflict of interest was reported by the author(s).