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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| Format: | Article |
| Language: | English |
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MDPI AG
2022-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/8/2379 |
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| author | Clodoaldo Valverde Rafael S. Vinhal Luiz F. N. Naves Jean M. F. Custódio Basílio Baseia Heibbe Cristhian B. de Oliveira Caridad N. Perez Hamilton B. Napolitano Francisco A. P. Osório |
| author_facet | Clodoaldo Valverde Rafael S. Vinhal Luiz F. N. Naves Jean M. F. Custódio Basílio Baseia Heibbe Cristhian B. de Oliveira Caridad N. Perez Hamilton B. Napolitano Francisco A. P. Osório |
| author_sort | Clodoaldo Valverde |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T04:22:25Z |
| format | Article |
| id | doaj.art-e691a14b36fa449888cb44e2080c5430 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T04:22:25Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e691a14b36fa449888cb44e2080c54302023-12-03T13:45:55ZengMDPI AGMolecules1420-30492022-04-01278237910.3390/molecules27082379Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular ModelingClodoaldo Valverde0Rafael S. Vinhal1Luiz F. N. Naves2Jean M. F. Custódio3Basílio Baseia4Heibbe Cristhian B. de Oliveira5Caridad N. Perez6Hamilton B. Napolitano7Francisco A. P. Osório8Campus de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, Anápolis 75001-970, GO, BrazilInstituto de Física, Universidade Federal de Goiás, Goiânia 74690-900, GO, BrazilCampus de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, Anápolis 75001-970, GO, BrazilUniversity of Notre Dame, Notre Dame, IN 46656, USAInstituto de Física, Universidade Federal de Goiás, Goiânia 74690-900, GO, BrazilInstituto de Química, Universidade Federal de Goiás, Goiânia 74690-900, GO, BrazilInstituto de Química, Universidade Federal de Goiás, Goiânia 74690-900, GO, BrazilCampus de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, Anápolis 75001-970, GO, BrazilInstituto de Física, Universidade Federal de Goiás, Goiânia 74690-900, GO, BrazilA 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.https://www.mdpi.com/1420-3049/27/8/2379third-orderHirshfeldX-ray diffraction |
| spellingShingle | Clodoaldo Valverde Rafael S. Vinhal Luiz F. N. Naves Jean M. F. Custódio Basílio Baseia Heibbe Cristhian B. de Oliveira Caridad N. Perez Hamilton B. Napolitano Francisco A. P. Osório Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling Molecules third-order Hirshfeld X-ray diffraction |
| title | Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling |
| title_full | Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling |
| title_fullStr | Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling |
| title_full_unstemmed | Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling |
| title_short | Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling |
| title_sort | remarkable nonlinear properties of a novel quinolidone derivative joint synthesis and molecular modeling |
| topic | third-order Hirshfeld X-ray diffraction |
| url | https://www.mdpi.com/1420-3049/27/8/2379 |
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