Abstract
An infrared study of methyl methacrylate trapped in low temperature matrixes has been carried out. Ab initio SCF calculations of harmonic frequencies at the fully optimized geometries of the planar cis and trans rotamers have been performed at the Hartree-Fock 4-31G∗∗ and 6-31G∗∗ basis set levels, with inclusion of electron correlation by second order perturbation theory (MP2). Scaled 4-31G∗∗ anharmonic frequencies have been used as an aid to the assignment of the experimental spectrum over the spectral region 400–4000 cm −1. The computed spectrum is in excellent agreement with experiment, and confirms the co-existence of two planar rotamers (cis and trans) of nearly equal energy.
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