Heliyon (Apr 2023)
Studies on crystal growth, experimental, structural, DFT, optical, thermal and biological studies of 3-hydroxy-4-methoxybenzaldehyde single crystals
Abstract
The organic 3-hydroxy-4-methoxybenzaldehyde single crystal has been grown by the slow evaporation technique. Single crystal X-ray diffraction (XRD) study shows that the grown crystal belongs to a monoclinic crystal system with centrosymmetric space group P21/c. The spectral analysis of 3-hydroxy-4-methoxybenzaldehyde calculations was performed with the help of DFT at the B3LYP/6-311 + G(d,p) level of theory. The experimental results of FTIR and FT-Raman were compared with the computational results. Detailed interpretations of the vibrational spectra were carried out with the aid of vibrational energy distribution analysis using potential energy distribution (PED) analysis and vibrational wavenumber scaled by the WLS (Wavenumber Linear Scaling) method. The natural bond orbital (NBO) analysis was carried out to identify intramolecular hydrogen bonding. The optical properties of the grown crystal were analyzed by UV–Visible studies. Photoluminescence studies show that the high-intensity peak observed around 410 nm. The laser damage threshold value of the grown crystal has been determined using an Nd:YAG laser operating at 1064 nm. The HOMO (Highest Occupied Molecular Orbital) – LUMO (Lowest Unoccupied Molecular Orbital) was used to identify the energy gap. Hirshfeld Surface (HS) analysis was used to determine the intermolecular interactions. The thermal properties of the grown crystal were performed by Thermogravimetric (TG) and Differential thermal analyses (DTA). The kinetic and thermodynamic parameters were calculated. The surface morphology of the grown crystal was studied by using Scanning Electron Microscopy (SEM) analysis. The antibacterial and antifungal studies were analyzed.
