Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide

作者：Karpagam J; Sundaraganesan N^*; Sebastian S; Manoharan S; Kurt M

来源：Journal of Raman Spectroscopy, 2010, 41(1): 53-62.

DOI：10.1002/jrs.2408

• vibrational spectra, DFT, first-order hyperpolarizability, HOMO, LUMO, TED
• 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 (mu) and the first-order hyperpolarizability (beta) of the investigated molecule were computed using ob 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.

• 出版日期2010-1