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

Abstract

A novel 4(1H) quinolinone derivative (QBCP) was synthesized and characterized with single crystal X-ray diffraction. Hirshfeld surfaces (HS) analyses were employed as a complementary tool to evaluate the crystal intermolecular interactions. The molecular global reactivity parameters of QBCP were studied using HOMO and LUMO energies. In addition, the molecular electrostatic potential (MEP) and the UV-Vis absorption and emission spectra were obtained and analyzed. The supermolecule (SM) approach was employed to build a bulk with 474,552 atoms to simulate the crystalline environment polarization effect on the asymmetric unit of the compound. The nonlinear optical properties were investigated using the density functional method (DFT/CAM-B3LYP) with the Pople’s 6-311++G(d,p) basis set. The quantum DFT results of the linear polarizability, the average second-order hyperpolarizability and the third-order nonlinear susceptibility values were computed and analyzed. The results showed that the organic compound (QBCP) has great potential for application as a third-order nonlinear optical material.

Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics

“…A total of 5832 molecules comprising 262,440 atoms were used to mimic the crystalline environment. In this method, surrounding molecules are treated as point charges, beginning with the calculation of partial atomic charges using the MP2/6-311+G­(d) and CHELPG schemes. − The process involves the iterative replacement of surrounding molecules with CHELPG partial charges, followed by calculation of the electric dipole moment and a new set of partial charges. ,− The process is repeated until the electric dipole moment of the embedded molecule converges (μ = 12.04D or 4.02 × 10 –29 Cm). Figure demonstrates this convergence, with step 0 representing the isolated molecule (μ = 5.22D or 1.74 × 10 –29 Cm) and subsequent steps showing the embedded molecule within the crystal.…”

“… 48 − 50 The process involves the iterative replacement of surrounding molecules with CHELPG partial charges, followed by calculation of the electric dipole moment and a new set of partial charges. 48 , 51 − 61 The process is repeated until the electric dipole moment of the embedded molecule converges (μ = 12.04D or 4.02 × 10 –29 Cm). Figure 1 demonstrates this convergence, with step 0 representing the isolated molecule (μ = 5.22D or 1.74 × 10 –29 Cm) and subsequent steps showing the embedded molecule within the crystal.…”