Synthesis, growth and vibrational spectroscopic study of a novel coumarinoylthiazole

Article abstract of DOI:10.1016/j.saa.2012.07.123

An efficient route was developed for the synthesis of novel 3-(2-morpholinyl-4-phenylthiazol-5-oyl)coumarin (MPTC). FT-IR spectrum of MPTC was recorded and analyzed. The crystal structure data are also described. The vibrational wavenumbers were computed theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The data obtained from vibrational wave number calculations are used to assign vibrational bands observed in the infrared spectra of MPTC. The first hyperpolarizability, infrared absorption band intensities and intensities of raman active bands are reported. The calculated first hyperpolarizability is comparable with the values reported for compounds of similar structure. The structural parameters of MPTC obtained from XRD studies are in agreement with the calculated values. The unit cell parameters of crystals of MPTC are: a = 8.6017(10) A, b = 9.9735(5) A, c = 13.3870(13) A, α = 111.123(6)°, β = 90.102(9)°, γ = 110.246(6)°, and Z = 2,1.397 Mg/m³.