Open AccessA Comparative study of the characteristic vibrations of methyl acrylate, methyl methacrylate, methyl trans crotonate and methyl -3-methoxy-2-propenoate
Publication year - 2022
Publication title -
international journal of emerging trends in engineering research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.218
H-Index - 14
ISSN - 2347-3983
DOI - 10.30534/ijeter/2022/071042022
Subject(s) - methyl acrylate , methyl methacrylate , conformational isomerism , ground state , poly(methyl methacrylate) , chemistry , bond length , computational chemistry , photochemistry , atomic physics , molecule , physics , organic chemistry , polymer , monomer , copolymer
A relative quantum chemical study of the vibrational spectra of of methyl acrylate (MA), methyl methacrylate (MMA), methyl trans crotonate (MTC) and methyl -3-methoxy-2-propenoate(MMP) in their electronic ground state has been reported. Based on the Hartree-Fock and Density Functional Theory with extended basis sets and polarization functions calculations the results of the possible conformers are compared in terms of frequency, form and intensity of vibrations and potential energy distribution across the symmetry coordinates in ground state. A relationship between the bond length and bond order is also studied.