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Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis
Author
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-28
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
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 α,α-DMN isomers (2,6-DMN < 2,7-DMN < 2,3-DMN) as well as the β,β-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.
American Psychological Association (APA)
Alparone, Andrea. 2013. Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis. The Scientific World Journal،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-1033353
Modern Language Association (MLA)
Alparone, Andrea. Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis. The Scientific World Journal No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-1033353
American Medical Association (AMA)
Alparone, Andrea. Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis. The Scientific World Journal. 2013. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-1033353
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1033353