Experimentally and theoretically via high quality density function theory modelling technique and nonlinear optical analyses of 2,6-Dimethoxy-4-hydroxybenzaldehyde

Abstract

In this study, we reported the results of experimental and density of functional theory (DFT) of 2,6-Dimethoxy-4-hydroxybenzaldehyde (DMHB). The interpretation of active functional groups has been characterized by Fourier Transform-Infrared (FT-IR) and Fourier Transform-Raman (FT-Raman) spectroscopies with the help of potential energy distributions. DFT calculations of the DMHB compound were carried out by B3LYP/6–311 + G(d,p) method. In addition, FT-IR and FT-Raman spectral parameters that have been seen are produced from derivative structures and compared to experimental spectral frequencies. The practical application of DMHB is investigated by determining their electronic and NLO properties, which shows that both molecules have the potential for optoelectronic and photonic applications.