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

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 stu...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-04, Vol.27 (8), p.2379
Main Authors: Valverde, Clodoaldo, Vinhal, Rafael S, Naves, Luiz F N, Custódio, Jean M F, Baseia, Basílio, de Oliveira, Heibbe Cristhian B, Perez, Caridad N, Napolitano, Hamilton B, Osório, Francisco A P
Format: Article
Language:English
Subjects:
Crystallography, X-Ray
Crystals
Electric properties
Electrostatic properties
Emission analysis
Emission spectra
Hirshfeld
Models, Molecular
Molecular Conformation
Molecular modelling
Molecular orbitals
Nonlinear optics
Optical materials
Optical properties
Optics
Organic compounds
Organic light emitting diodes
Polarizability
Quantum Theory
Single crystals
Spectrophotometry, Ultraviolet
Spectroscopy, Fourier Transform Infrared
Static Electricity
third-order
X-ray diffraction
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27082379