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Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT
Joint Authors
Valverde, Clodoaldo
Ribeiro, Ítalo Nuta
Soares, João Victor B.
Baseia, Basílio
Osório, Francisco A. P.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-04-01
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
In this work, the density functional theory (DFT) calculation combined with a polarizable continuum model (PCM) was used to study the solvent media effects on the electrical and geometrical behaviors of the Schiff-base derivative, (E)-4-[({4-[(pyridin-2-ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF).
The linear and nonlinear optics parameters, as the dipole moment, linear polarizability, and first and second hyperpolarizabilities, were calculated at DFT/B3LYP/6-311+G(d) level, for the EPAF molecule in several solvent media.
The dynamic behavior of the Hyper-Rayleigh Scattering (HRS) first hyperpolarizability was studied as function of the electric field frequency.
The results presented for HRS first hyperpolarizability suggest that the studied crystal has good nonlinear optical properties.
In addition, the gap energy was calculated from the HOMO-LUMO energies difference in several solvent media.
The EPAF crystal intermolecular interactions were studied by the Hirshfeld surface analysis.
The third-order electric susceptibility χ(3) of the crystal EPAF was also calculated, indicating the EPAF crystal as a promising candidate for NLO applications in photonic and optoelectronic devices.
American Psychological Association (APA)
Valverde, Clodoaldo& Ribeiro, Ítalo Nuta& Soares, João Victor B.& Baseia, Basílio& Osório, Francisco A. P.. 2019. Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT. Advances in Condensed Matter Physics،Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1117711
Modern Language Association (MLA)
Valverde, Clodoaldo…[et al.]. Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT. Advances in Condensed Matter Physics No. 2019 (2019), pp.1-12.
https://search.emarefa.net/detail/BIM-1117711
American Medical Association (AMA)
Valverde, Clodoaldo& Ribeiro, Ítalo Nuta& Soares, João Victor B.& Baseia, Basílio& Osório, Francisco A. P.. Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT. Advances in Condensed Matter Physics. 2019. Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1117711
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1117711