Vibrational spectral studies of methyl 3-(4-methoxyphenyl)prop-2-enoate, a new organic non-linear optic crystal

Single crystals of methyl 3-(4-methoxyphenyl)prop-2-enoate were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. Ab initio quantum computations were also performed at the HF/6–311G (d,p) level to derive the equilibrium geometry, vibrational wavenumbers and intensities and first hyperpolarizability. The large NLO efficiency predicted for the first time in this new class of compounds was confirmed by powder efficiency experiments. Hartree–Fock calculations reveal that the endocyclic angle at the junction of the propeonate group and the phenyl ring is decreased from 120° by 2.5…