Abstract
The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH3 (4MP3P) to NO2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation.
Highlights
In the last few years the engineering of organic crystalline compound has become an important area of study and has attracted great interest from research centers [1], motivated by significant values of the nonlinear optical properties of these crystals, for instance, chalcone derivatives [2]
The advantages of organic crystals that have attracted much attention come from their ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups [6, 7]
We have reported the geometrical and nonlinear optical properties of two chalcone derivatives: (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), within the DFT/CAM-B3LYP/6-311+G(d) level
Summary
In the last few years the engineering of organic crystalline compound has become an important area of study and has attracted great interest from research centers [1], motivated by significant values of the nonlinear optical properties of these crystals, for instance, chalcone derivatives [2]. The advantages of organic crystals that have attracted much attention come from their ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups [6, 7]. The combination of the high nonlinearity characteristic of some organic compounds and the versatility of synthetic routes leads to maximization of the nonlinear optical properties [8]. Biosynthesis of flavonoids chalcones have been applied in several activities such as: antitumor [10], anti-inflammatory [11], antibacterial [12], antifungal [13], among others
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