Intramolecular Charge Transfer and Z-Scan Studies of a Semiorganic Nonlinear Optical Material Sodium Acid Phthalate Hemihydrate: A Vibrational Spectroscopic Study

Abstract

FT-IR and Raman spectra of the nonlinear optical material sodium acid phthalate hemihydrate crystal have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of the B3LYP density functional theory method. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Nonlinear optical absorption of the sample has been studied at 532 nm using single 5 ns laser pulses, employing the open-aperture Z-scan technique. It is found that the NaAPH molecule is a potential candidate for optical limiting applications.

Remarkable enhancement in optical and thermal properties of sodium hydrogen phthalate hemihydrate crystals due to Fe3+ doping

“…Strong IR band present at 1573 cm À 1 can be assigned to the asymmetric stretching vibration of carboxylate ion. All the vibrational bands assigned in FTIR and Raman spectra confirm the formation of SP crystals and agree well with reported values [20]. Very negligible changes in vibrational bands were seen in doped crystals.…”

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

“…In the benzene ring, the ICT occurs by π → π* transition, which leads to the polarization of the molecule. This polarization phenomenon is responsible for the NLO activity of the molecule [45]. In the pyridine and oxo ring systems, the ICT occurs due to the lone pair of electrons in electronegative atoms (N1, O10, N11, N15 and O17).…”

Growth, Electrical, Thermal, Optical, Physiochemical and NLO Properties of Dyes Doped Tetrafluoro Phthalate Crystals

“…To enable a material to be potentially useful for NLO applications the material should be available in bulk tetrafluoro phthalate crystals (TFP). Also research into the growth of large single crystals TFP of from aqueous solution is currently serving as the important avenue to general progress in understanding many fundamental concepts of crystallization 14 . The effect of seed of different orientations on the habit of c and the change of morphology while doping with dyes has been investigated 15 .…”