Ultrafast optical nonlinearity, electronic absorption, vibrational spectra and solvent effect studies of ninhydrin

作者：Sajan D^*; Devi T Uma; Safakath K; Philip Reji; Nemec Ivan; Karabacak M

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2013, 109: 331-343.

DOI：10.1016/j.saa.2013.03.001

• Natural bond orbital (NBO) analysis
• ICT
• FT-IR
• FT-Raman
• z-Scan

FT-IR, FT-Raman and UV-Vis spectra of the nonlinear optical molecule ninhydrin have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of B3LYP density functional theory method. A detailed interpretation of the vibrational spectra is carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model. Natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Employing the open-aperture z-scan technique, nonlinear optical absorption of the sample has been studied in the ultrafast and short-pulse excitation regimes, using 100 fs and 5 ns laser pulses respectively. It is found that ninhydrin exhibits optical limiting for both excitations, indicating potential photonic applications.

• 出版日期2013-5-15