A Comparative study of the characteristic vibrations of methyl acrylate, methyl methacrylate, methyl trans crotonate and methyl -3-methoxy-2-propenoate
Journal: International Journal of Emerging Trends in Engineering Research (IJETER) (Vol.10, No. 4)Publication Date: 2022-04-08
Authors : Ajit Virdi;
Page : 219-226
Keywords : Ab initio calculation; vibrational analysis; atomic population; bond order;
Abstract
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.
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Last modified: 2022-04-12 23:06:46