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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.50A [2011] >
IJC-A Vol.50A(06) [June 2011] >
| Title: | FT-IR and FT-Raman spectral studies and DFT calculations of tautomeric forms of benzaldehyde-N(4)-phenylsemicarbazone |
| Authors: | Siji, V L
Sudarsanakumar, M R
Suma, S
George, Abraham
Thomas, P V |
| Keywords: | Theoretical chemistry
Vibrational spectroscopy
Raman spectroscopy
Density functional calculations
Hyperpolarizability
Semicarbazones |
| Issue Date: | Jun-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The vibrational wave numbers of the keto and enol forms of benzaldehyde-N(4)-phenylsemicarbazone have been computed
using B3LYP/6-311++G** level of theory and compared
with experimental FT-IR and FT-Raman data. Optimized geometrical parameters of
the title compound are in agreement with the reported structures. The
calculated first hyperpolarizability is comparable with the reported values of
similar derivatives and is an attractive object for future studies on
non-linear optics. The extended π-electron delocalization over the
semicarbazone moiety is responsible for the nonlinearity of
the molecule. |
| Page(s): | 793-797 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.50A(06) [June 2011]
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