scholarly journals Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT

2019 ◽  
Vol 2019 ◽  
pp. 1-12 ◽  
Author(s):  
Clodoaldo Valverde ◽  
Ítalo Nuta Ribeiro ◽  
João Victor B. Soares ◽  
Basílio Baseia ◽  
Francisco A. P. Osório
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Rayleigh Scattering ◽  
Polarizable Continuum Model ◽  
Nonlinear Optical Properties ◽  
First Hyperpolarizability ◽  
Field Frequency ◽  
Linear And Nonlinear

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.

Push–pull unsymmetrical substitution in nickel(ii) complexes with tetradentate N2O2 Schiff base ligands: synthesis, structures and linear–nonlinear optical studies

2019 ◽  
Vol 48 (30) ◽  
pp. 11217-11234 ◽  
Author(s):  
Luca Rigamonti ◽  
Alessandra Forni ◽  
Stefania Righetto ◽  
Alessandro Pasini
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Optical Studies ◽  
Schiff Base Ligands ◽  
Linear And Nonlinear

Push–pull unsymmetrical substitution efficiently modulates the electronic, linear and nonlinear optical properties of nickel(ii) complexes with salen-type ligands.

A DFT investigation of 45 wurtzite (B4)-type compounds: Structural, electronic, linear and nonlinear optical properties

2020 ◽  
Vol 34 (04) ◽  
pp. 2050010
Author(s):  
A. P. Gazhulina
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Structural Type ◽  
Nonlinear Optical Properties ◽  
Nonlinear Susceptibility ◽  
Full Potential ◽  
Computational Data ◽  
Linear And Nonlinear ◽  
The Relationship

This work is a part of a series of investigations devoted to the study of the relationship between nonlinear optical properties and pseudosymmetric features of some groups of crystal compounds [A. P. Gazhulina and M. O. Marychev, Cryst. Struct. Theory Appl. 2, 106 (2013). doi.org/10.4236/csta.2013.23015 ; A. P. Gazhulina and M. O. Marychev, J. Alloys Compd. 623, 413 (2015). doi.org/10.1016/j.jallcom.2014.11.028 ; A. P. Gazhulina and M. O. Marychev, J. Solid State Chem. 239, 170 (2016). doi.org/10.1016/j.jssc.2016.04.034 ]. Crystals of the wurtzite ([Formula: see text]4) structural type (45 crystals) have been considered. In the framework of density functional theory, the structural, electronic, linear and nonlinear optical properties were investigated using the full-potential linearized augment plane wave (FP-LAPW) method. The obtained results are compared to available experimental and computational data. Diagrams “Second-order Nonlinear Susceptibility–Degree of Pseudoinversion” at 1.064 and 0.634 [Formula: see text]m wavelengths were constructed.

scholarly journals The influence of oxygen vacancies on the linear and nonlinear optical properties of Pb7O(OH)3(CO3)3(BO3)

RSC Advances ◽  
2017 ◽  
Vol 7 (24) ◽  
pp. 14752-14760 ◽  
Author(s):  
A. H. Reshak ◽  
S. Auluck
Keyword(s):  
Optical Properties ◽  
Oxygen Vacancy ◽  
Nonlinear Optical ◽  
Oxygen Vacancies ◽  
Nonlinear Optical Properties ◽  
First Hyperpolarizability ◽  
Linear And Nonlinear

We have investigated the influence of the oxygen vacancy on the linear and nonlinear optical properties and the microscopic first hyperpolarizability of asymmetric Pb7O(OH)3(CO3)3(BO3).

scholarly journals Arylthienyl-vinyl-benzothiazoles as Efficient Second Harmonic Generators (SHG) for Nonlinear Optics

Proceedings ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 4 ◽  
Author(s):  
Rosa M. F. Batista ◽  
Susana P. G. Costa ◽  
Michael Belsley ◽  
M. Manuela M. Raposo
Keyword(s):  
Optical Properties ◽  
Nonlinear Optics ◽  
Nonlinear Optical ◽  
Rayleigh Scattering ◽  
Second Harmonic ◽  
Decomposition Temperature ◽  
Nonlinear Optical Properties ◽  
Nonlinear Properties ◽  
Harmonic Generator ◽  
Linear And Nonlinear

New push-pull second harmonic generation (SHG) chromophores 2 were synthesized in order to study their linear and nonlinear optical properties. The donor-acceptor π-conjugated systems 2 were prepared in good to excellent yields by a simple aldol-type condensation of the precursor aldehydes 1 with 6-nitro-2-methyl-1,3-benzothiazole in the presence of NaOH. Hyper-Rayleigh scattering in dioxane solutions was used to evaluate their second-order nonlinear optical properties. The experimental results showed that the optical (linear and nonlinear) properties are influenced by the electron-donor strength of the groups of the π-conjugated bridge. The vinyl-benzothiazole derivative 2b, with methoxyl as the donor group, exhibited the largest first hyperpolarizability β (1660 × 10−30 esu, 40 times greater than the standard reference pNA molecule) and the highest decomposition temperature (Td = 360 °C). The good balance between nonlinearity and thermal stability makes this compound a promising candidate as second harmonic generator (SHG) for nonlinear optics.

Linear and Nonlinear Optical Properties of Small Silicon Clusters

1990 ◽  
Author(s):  
Tapio T. Rantala ◽  
Mark I. Stockman ◽  
Daniel A. Jelski ◽  
Thomas F. George
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Silicon Clusters ◽  
Linear And Nonlinear
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