Experimental and theoretical vibrational spectroscopic and HOMO, LUMO studies of 1,3-dimethylbarbituric acid
نویسنده
چکیده
The Fourier transform gas phase (5000-400 cm), solid phase (4000-400 cm) infrared spectra as well as Raman spectra (3500-50 cm) of 1,3-dimethylbarbituric acid have been recorded. Quantum chemical calculations of energies, geometrical structure and vibrational wave numbers of 1,3-dimethylbarbituric acid have been made by density functional method with 6-31G(d,p) as basis set. The best level of theory in order to reproduce the experimental wave numbers is B3LYP method with the 6-31G(d,p) basis set. A detailed interpretation of the infrared and Raman spectra of 1,3-DMBA is also reported. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.
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