Structural (monomer and dimer), spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and solvent effect (polar and nonpolar) studies of 2‑methoxy-4-vinyl phenol

Abstract

The structural aspects of 2‑methoxy-4-vinyl phenol (2M4VP) were examined by analyzing both the monomeric and dimeric forms of the highly stable conformer, which were found through a Potential Energy Surface (PES) scan at 170° with energy minima of 0.191 kcal/mol. Experimental and theoretical methods were employed to investigate the spectroscopic properties, including vibrational assignments, electronic transitions, and chemical shifts. Simulating the frontier molecular orbitals (FMO) in different solvents, both polar and non-polar, provides insights into the energy gap (3.9306 eV in chloroform, 3.9059 eV in water, 3.9054 eV in DMSO, and 3.9086 eV in ethanol) and chemical stability. Furthermore, the Natural Bonding Orbitals (NBO), Mulliken population, and Molecular Electrostatic Potential (MESP) surfaces were carried out to get insights into charge distribution, intra-molecular, inter-molecular interactions, and stabilization energies. The majority of the experimental data exhibit a strong correlation with the theoretical values, thereby confirming the highly stable structure of 2M4VP.

Keywords

• DFT
• PES
• FMO
• Dimer
• NBO
• MESP