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Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.51B [2012] >
IJC-B Vol.51B(10) [October 2012] >
| Title: | Molecular structures, spectral and theoretical investigations on some cinnamaldazines |
| Authors: | Manimekalai, A
Vetrivel, C
Vijayalakshmi, S |
| Keywords: | Cinnamaldazines
COSY spectra
Theoretical studies |
| Issue Date: | Oct-2012 |
| Publisher: | NISCAIR-CSIR, India |
| 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. |
| Page(s): | 1452-1461 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Source: | IJC-B Vol.51B(10) [October 2012]
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