Synthesis, Structural, Spectroscopic, Topological, NLO and Docking Analysis on 4-Ethoxy-3-Methoxy Benzaldehyde: experimental and Theoretical Approach

Abstract

The main objective of the study is to analyze the structural behavior, NLO, and docking analysis of 4-ethoxy-3-methoxy benzaldehyde (EMBA) by experimental and theoretical spectroscopic techniques. Its computational result is compared with experimental results. The optimized structural parameters of the title compound were computationally obtained at B3LYP/6-311++G (d, p) basis set. The fundamental modes of vibration were examined by experimental FT-IR and FT-Raman techniques. The distribution of the vibrational bands were performed with the help of normal coordinate analysis (NCA). The optical nature of the grown crystal was evaluated by using the UV-Vis optical transmittance spectrum. The lower wavelength absorption range and various optical constants, for instance, energy band gap, and Urbach energy values were evaluated. Hirshfeld surface analysis was performed to determine the intermolecular interactions and crystal packing of the title molecule. Natural bond orbital analysis (NBO) has been performed on the title compound in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT), and delocalization of electron density. The formation of C–H…O intermolecular interactions was analyzed using reduced density gradient (RDG) analysis. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) analysis were performed. The emission behavior of EMBA was analyzed by fluorescence spectral analysis. Non-linear optical properties (NLO) such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor.

Keywords:

• DFT
• NBO
• RDG
• FMO
• NLO

Disclosure statement

No potential conflict of interest was reported by the author(s).