From DFT calculations, it has been carried out as B3LYP/6-31G** for the optimized structures and the predominant tautomer of benzalbarbituric acid (Benzal-BA) has been defined taking in consideration the total energy of the density functional theory. The structures of the possible tautomers of Benzal-BA have the C1 symmetry point group. Also the normal coordinate analyses via B3LYP/6-31G** have been calculated for the tri-ketonic Benzal-BA and compared with the scanned infrared spectrum. The hydrogen bonding, the orientation energy of the polar solvent and the free energy of formation of the solute-polar solvent complex (Benzal-BA/MeOH) were determined from the studies of the mixed solvents spectra. Structural DFT studies of some complexes have been carried out for the Benzal-BA with divalent Cu++ and with the optimized structure of Zn++ complex. From the optimized structures, it has been concluded that the structure of Cu(Benzal-BA)2 complex has C2h point group symmetry but Zn(Benzal-BA)2 complex has C1 point group symmetry. The structure of the Benzal-BA metal ion complex has been verified by comparative infrared spectra studies.
(2015). Normal coordinate analyses and spectroscopic studies of benzalbarbituric acid complexes. Assiut University Journal of Multidisciplinary Scientific Research, 44(2), 65-78. doi: 10.21608/aunj.2015.222241
MLA
. "Normal coordinate analyses and spectroscopic studies of benzalbarbituric acid complexes", Assiut University Journal of Multidisciplinary Scientific Research, 44, 2, 2015, 65-78. doi: 10.21608/aunj.2015.222241
HARVARD
(2015). 'Normal coordinate analyses and spectroscopic studies of benzalbarbituric acid complexes', Assiut University Journal of Multidisciplinary Scientific Research, 44(2), pp. 65-78. doi: 10.21608/aunj.2015.222241
VANCOUVER
Normal coordinate analyses and spectroscopic studies of benzalbarbituric acid complexes. Assiut University Journal of Multidisciplinary Scientific Research, 2015; 44(2): 65-78. doi: 10.21608/aunj.2015.222241
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