Vibrational spectra and structure of methyl trans-crotonate

Add time:10/01/2019    Source:sciencedirect.com

The Raman and infrared spectra of liquid and solid methyl trans-crotonate (MC) and its deuterated analogue, methyl-d3 trans-crotonate (Md3C), were recorded. From variable temperature studies for the pure liquid, it is concluded that these molecules exist as a mixture of two forms, the s-cis and s-trans conformers (CCCO dihedral angles equal to 0 ° and 180 °, respectively), with the s-cis conformer being more stable than the s-trans form by 2.65 ± 0.27 kJ mol−1. In the solid phase, only the thermodynamically most stable s-cis form exists. In addition, equilibrium geometries, conformer energy differences, dipole moments and vibrational frequencies were also evaluated using ab initio SCF-MO calculations at the 4–31G level. The calculated ab initio frequencies were used to help band assignment and the theoretical harmonic force field scaled to reproduce the observed frequencies.

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