Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses

AbstractThe present work deals with the understanding of the integrated experimental and theoretical study of the molecular structure and vibrational spectra of N-allyl-N-ethylformamide (NAEF). Density functional theory (DFT) calculations were used to study the subject molecule, N-allyl-N-ethylformamide (NAEF), utilising the B3LYP method and the basis set 6-311++G (d,p). Geometrical parameters and the structure of NAEF were computed such that global descriptors and reactive sites were obtained. Frontier’s analysis of molecular orbital energy demonstrates that the molecule’s charge exchange is considerably high. Non-linear optical properties of N-allyl-N-ethylformamide (NAEF) were computed and compared with the standard material of urea. The vibrational assignments were analysed for the existence of the probable functional groups and tabulated. The thermodynamic functions were computed at different temperatures and listed accordingly. NMR spectroscopy and quantum computational chemistry methods have been employed for the understanding of the structures of NAEF. Moreover, different techniques such as topological analysis and drug-likeness were utilised to determine the structure and other properties of NAEF. The molecular docking study could determine the residue with the highest docking score (lowest binding energy) and the most non-covalent interactions.KEYWORDS: Density functional theorymolecular dockingnatural bond orbitalchromatographyhyperpolarisability CRediT authorship contribution statementM. Lawrence: Conceptualisation, Methodology, Validation, Formal analysis, Writing – original draft, Writing – review & editing, Visualisation. P. Rajesh: Investigation, Supervision, Project administration, review & editing. M. Vimala: Conceptualisation, Software, Resources, Project administration, Writing – review & editing. R. Girija: Validation, Methodology, Resources & writing. S. Sahaya Jude Dhas: Conceptualisation, Software, Investigation, Project administration, Writing – review & editing.Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementData will be made available on request.