A new isostructural halogenated chalcone with optical properties

Abstract

Chalcones are organic compounds that present a number of properties. This study presents a comprehensive structural description of a new derivative of a chlorine-substituted chalcone in comparison with a bromine chalcone. Also, supermolecule and sumover-state approach were used to describe the optical properties of these structures regarding the substitution of the bromine by the chlorine atom. In addition, the electrical properties, dipole moment, linear polarizability, and second IDRI hyperpolarizability were calculated. The linear refractive index and the third-order nonlinear macroscopic susceptibility were evaluated as a function of the applied electric field frequency. Furthermore, the quantum mechanics calculations that were implemented at the M06-2X/ 6-311++G(d,p) level of the theory for these isostructural chalcones indicate that the change in halogen atoms does not cause meaningful changes in their conformation. Finally, we can postulate that side-to-side and the antiparallel interactions are the interaction forces that drive the crystal growth for new isostructural chalcones. The NLO properties showed title compounds that are good candidates for use as NLO materials.

Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling

“…The crystalline environment polarization effect on the asymmetric unit of a QBCP molecule was considered via the supermolecule (SM) method, where the surrounding molecules are considered as point charges [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. The SM method is an interactive process that starts with the adjustment of the molecular electrostatic potential through the Chel pG scheme considering the electric charge distributions in a vacuum and the partial charges of the asymmetric unit are calculated.…”