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Intramolecular charge transfer and Z-scan studies of a semiorganic nonlinear optical material sodium acid phthalate hemihydrate: a vibrational spectroscopic study.

Authors
  • Sajan, D
  • Vijayan, N
  • Safakath, K
  • Philip, Reji
  • Joe, I Hubert
Type
Published Article
Journal
The Journal of Physical Chemistry A
Publisher
American Chemical Society
Publication Date
Jul 28, 2011
Volume
115
Issue
29
Pages
8216–8226
Identifiers
DOI: 10.1021/jp201818y
PMID: 21671587
Source
Medline
License
Unknown

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.

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