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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/12940

Title: SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODEL
Authors: MAKWANI, D
VIJAYA, R
Keywords: nonlinear-optical-properties
hyper-rayleigh scattering
ab-initio
p-nitroaniline
dependence
substituents
simulation
molecules
Issue Date: 2009
Publisher: WORLD SCIENTIFIC PUBL CO PTE LTD
Citation: JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, 18(1), 85-97
Abstract: The results of ab-initio calculation of frequency dependent linear polarizability alpha and first hyperpolarizability beta of para-nitroaniline (p-NA) in the presence of different solvents are presented using polarizable continuum model (PCM). Geometry of p-NA in different solvents was optimized using HF/6-31 + G(d,p). Both static and frequency dependent alpha and beta initially increase with an increase in the dielectric constant of the solvent used with p-NA, but subsequently attain an almost constant value. With solvents of higher dielectric constant, the value of static beta is more compared to the beta value at 1.17 eV but less than the value at 2 eV. Even though the existence of the solvent effect is confirmed from the results, the beta values calculated at both 1.17 eV and 2 eV do not show any linear relationship with the dielectric constant and the reaction field factor of the solvents. The first excitation energies of both alpha and beta of p-NA are considerably different in the presence of solvents as compared to their values in the gas phase, but the change with dielectric constant of the solvent is not very significant. The effect of hydrogen bonding between the solute and the solvent molecule on the first excitation energy of hyperpolarizability has been included using the explicit solvent method. The values of the first excitation energy calculated using the explicit method are lower than those obtained by the implicit method.
URI: http://dspace.library.iitb.ac.in/xmlui/handle/10054/12940
http://hdl.handle.net/10054/12940
ISSN: 0218-8635
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