Remarkable nonlinear properties of a novel quinolidone derivative: joint synthesis and molecular modeling
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2022
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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.
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Third-order, X-ray diffraction, Hirshfeld
Citação
VALVERDE, Clodoaldo et al. Remarkable nonlinear properties of a novel quinolidone derivative: joint synthesis and molecular modeling. Molecules, Basel, v. 27, n. 8, e2379, 2022. DOI: 10.3390/molecules27082379. Disponível em: https://www.mdpi.com/1420-3049/27/8/2379. Acesso em: 18 abr. 2023.