Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives

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.

Naphthalene‐1,2‐dione and indoline‐2,3‐dione as Convenient Ligands to Prepare Mixed Ligand Complexes of Mn, Cu And Cd: Synthesis, Spectroscopic Characterization, DFT Study and Antibacterial Activity

“…The ligands, naphthalene‐1,2‐dione and indoline‐2,3‐dione were exhibited a biological activates such as antibacterial and anticancer [54–56] …”

“…The ligands, naphthalene-1,2-dione and indoline-2,3-dione were exhibited a biological activates such as antibacterial and anticancer. [54][55][56] The microbes are faced with plenty of metal ions and interact with them, while some metal ions are more toxic and harmful. It is critical to investigate the presence of these ions and how to locate them, as they are frequently present as cations (or cationic compounds) or oxyanions, such as salts or oxides, in crystalline form or as insoluble deposits.…”