Sajan, D. and Vijayan, N. (2010) Electronic absorption, vibrational spectra and nonlinear optical properties of N-(2 chlorophenyl)-1-propanamide. Solid State Sciences, 13 (1). pp. 175-184. ISSN 1293-2558

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FT-Raman, IR and UV–vis spectroscopies have been applied to investigate the potential nonlinear optical (NLO) material N-(2 chlorophenyl)-1-propanamide. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Density functional theory is applied to explore the nonlinear optical properties of the molecule. The study suggests the importance of π-conjugated systems for nonlinear optical properties and the possibility of charge transfer interactions. Good consistency is found between the calculated results and experimental data for the electronic absorption, IR and Raman spectra. The solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model, and the results are in good agreement with experimental measurements.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Elsevier B.V.
Uncontrolled Keywords: Vibrational spectra; NIR-FT-Raman; FT-IR; Charge transfer interaction; Hypepolarizability; Density functional calculations
Subjects: Chemistry
Chemistry > Inorganic Chemistry
Chemistry > Physical Chemistry
Applied Physics/Condensed Matter
Nuclear Chemistry
Depositing User: Mr. Abhishek Yadav
Date Deposited: 18 Dec 2012 07:36
Last Modified: 18 Dec 2012 07:36

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