Molecular structure of hybrid imino-chalcone in the solid state: X-ray diffraction, spectroscopy study and third-order nonlinear optical properties

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

“…The SM method has been successfully employed in several recent works to simulate the crystalline environment polarization effects on the electrical properties of organic molecules. [44][45][46][47][48] Fig. 1 shows the convergence of the dipole moment as a function of the iterative steps, and it can be seen that the crystalline environment polarization effect is signicant, increasing the m-value from 4.5 D for isolated molecules (step 0) for 5.9 D for embedded molecules, a perceptual increase of $31%.…”

A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties

“…The supermolecule (SM) method was used to simulate the crystalline environment polarization effect on the BC molecule, in a bulk formed with 2 197 unit cells, each with two asymmetric units, totaling 193 336 atoms. The SM method is an interactive process calculated via DFT/CAM-B3LYP/6-311++G­(d,p) level which is finalized with the convergence of the total dipole moment. − ,− Several theoretical works show that the SM method is efficient to simulate the third-order nonlinear susceptibility (χ (3) ), and the calculated values are close to the experimental results. , In order to obtain the NLO properties of the BC crystal, the linear refractive index ( n ) and the third-order nonlinear susceptibility as a function of the applied electric field frequency were calculated. The refractive index is obtained through the Clausius–Mossotti relation, defined by where V is the unit cell volume and ⟨α­(−ω; ω)⟩ is the average linear polarizability, given by the relationship …”

Materiais Cristalinos Funcionais e Desenvolvimento Tecnológico

“…Um exemplo de compostos cristalinos aplicados a soluções voltadas ao meio ambiente que tem chamado atenção no meio científico, e que também tem sido objeto de estudo 22,[26][27][28][29][30] por parte do grupo de química teórica e estrutural de Anápolis (QTEA) são as chalconas. Quimicamente esses são compostos orgânicos que pertencem à família dos flavonóides, sendo abundantes na natureza e de fácil síntese em laboratório.…”