Experimental and theoretical investigation of molecular structure, vibrational analysis, chemical reactivity, electrostatic potential of benzyl methacrylate monomer and homopolymer

Abstract

Until now, a number of new polymers have been discovered with the aid of experimental and computational molecular approaches and indicated to have potential applications. All the computational molecular approaches provide information helpful to further study. So, monomer and homopolymer of benzyl methacrylate (BzMA), which is a popular methacrylate ester monomer, were synthesized and investigated based on density functional theory (DFT) and Hartree–Fock (HF) methods. The monomer and homopolymer were characterized by FTIR, 1H, and 13C NMR techniques. The molecular geometry, geometrical parameters, Mulliken atomic charges, and vibrational frequencies of BzMA monomer and homopolymer (in dimer form) were calculated by using the DFT and HF methods with 6-31G (d, p) as basis set. The molecular electrostatic potential maps and molecular orbitals properties of monomer and homopolymer were calculated using the 6-31G (d, p) basis set of theories. Besides, 1H and 13C chemical shifts were calculated by the gauge–including atomic orbital approach. The results demonstrated that the theoretical values were in good agreement with the experimental values. The calculated data are important to providing insight into molecular analysis and may be used in technological applications.