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|Title:||Molecular structures, spectral and theoretical investigations on some cinnamaldazines|
|Keywords:||Cinnamaldazines;COSY spectra;Theoretical studies|
|Abstract:||The high resolution 1H, 13C NMR and IR spectra have been recorded for N(1),N(2)-bis(cinnamylidene)azine 1, N(1),N(2)-bis( -methylcinnamylidene)azine 2, N(1),N(2)-bis(p-methoxycinnamylidene)azine 3 and N(1),N(2)-bis(o-nitrocinnamylidene)-azine 4 and analyzed. 1H-1H COSY and 1H-13C COSY spectra have also been recorded for the azines 1-4. Theoretical calculations have been performed for several conformations of the azines and the minimum energy conformers are predicted to be the one in which both the azomethine protons are syn to N-N bond. The spectral studies also support the same conformations. From the optimized structures, HOMO-LUMO energy gap and geometrical parameters such as, bond angle, bond length and torsional angle have been derived. The experimental IR frequencies have also been compared with the theoretically determined frequencies.|
|Appears in Collections:||IJC-B Vol.51B(10) [October 2012]|
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