Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide
Article first published online: 8 SEP 2009
Copyright © 2009 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 41, Issue 1, pages 53–62, January 2010
How to Cite
Karpagam, J., Sundaraganesan, N., Sebastian, S., Manoharan, S. and Kurt, M. (2010), Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide. J. Raman Spectrosc., 41: 53–62. doi: 10.1002/jrs.2408
- Issue published online: 13 JAN 2010
- Article first published online: 8 SEP 2009
- Manuscript Accepted: 1 JUL 2009
- Manuscript Received: 25 APR 2009
- vibrational spectra;
- first-order hyperpolarizability;
- 3-hydroxy-2-naphthoic acid hydrazide
The Fourier-transform infrared spectrum of 3-hydroxy-2-naphthoic acid hydrazide (3H2NAH) was recorded in the region 4000–400 cm−1. The Fourier-transform Raman spectrum of 3H2NAH was also recorded in the region 3500–10 cm−1. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 3H2NAH were carried out by density functional theory (DFT/B3LYP) method with 6-31G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The values of the electric dipole moment (µ) and the first-order hyperpolarizability (β) of the investigated molecule were computed using ab initio quantum mechanical calculations. The UV spectrum was measured in ethanol solution. The calculation results also show that the 3H2NAH molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of 3H2NAH is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have also been constructed. Copyright © 2009 John Wiley & Sons, Ltd.