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The Scientific World Journal
Volume 2013, Article ID 832682, 9 pages
http://dx.doi.org/10.1155/2013/832682
Research Article

Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis

Department of Chemistry, University of Catania, Viale A. Doria 6, 95125 Catania, Italy

Received 12 August 2013; Accepted 4 September 2013

Academic Editors: N. Lisitza and P. Pietrzyk

Copyright © 2013 Andrea Alparone. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Static and frequency-dependent electronic (hyper)polarizabilities of the dimethylnaphthalene (DMN) isomers were computed in vacuum using the Coulomb-attenuating Density Functional Theory method. The nonlinear optical Second Harmonic Generation (SHG) and Electro-Optical Pockels Effect (EOPE) were investigated at the characteristic Nd:YAG laser wavelength of 1064 nm. The response electric properties especially the longitudinal polarizability, polarizability anisotropy, and first-order hyperpolarizability are significantly affected by the position of the methyl groups. The SHG and EOPE techniques can be potentially useful to discriminate the , -DMN isomers (2,6-DMN < 2,7-DMN < 2,3-DMN) as well as the , -DMN isomers (1,5-DMN < 1,4-DMN < 1,8-DMN). The (hyper)polarizability differences among the investigated DMNs were elucidated through density analysis calculations. The predicted polarizabilities exhibit good linear relationships with the experimental first-order biomass-normalized rate coefficient, a physicochemical property connected to the rates of biodegradation processes of polycyclic aromatic hydrocarbons.