Molecular Dynamic, Hirshfeld Surface, Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde

Abstract

Abstract The compound 4-Hydroxy-1-Naphthaldehyde, was analysed experimentally and by computational methods using DFT method and B3LYP/6-311 + + G (d, p) basis set with respect to its FTIR, NMR, and UV-Visible spectrum. The NMR chemical shifts of carbon and protons in CDCl3 was determined by GIAO method. The oxygen containing site is more electronegative position in 4H1NA molecule, as per MEP study. The UV-Visible spectra in MeOH was done in gas phase theoretically and by TD-DFT technique. For the molecule of reference, HOMO-LUMO and Donor-Acceptor interactions were also taken into consideration. Investigations also looked into ELF, Fukui activity, and nonlinear optical properties. Additionally computed were temperature-dependent thermodynamic properties. Hirshfeld surface analysis characterize the 3D molecular interactions on crystal surface.