Enhanced nonlinear optical properties due to electronic delocalization in conjugated benzodifuran derivatives
In this work, we present the theoretical quantum chemical calculation of UV–Vis spectroscopy and electronic effect delocalization of π-conjugated molecular system variation based of benzodifuran (BDF) derivatives with 6-substituted by furan, thiophene or pentafluorophenyl cycles by azomethine bonds....
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| Published in | Optical and quantum electronics Vol. 50; no. 11; pp. 1 - 10 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
New York
Springer US
01.11.2018
Springer Nature B.V |
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| Abstract | In this work, we present the theoretical quantum chemical calculation of UV–Vis spectroscopy and electronic effect delocalization of π-conjugated molecular system variation based of benzodifuran (BDF) derivatives with 6-substituted by furan, thiophene or pentafluorophenyl cycles by azomethine bonds. For the geometrical optimization, dipole moments and frontier molecular orbital HOMO and LUMO energies we use the Becke’s functional B3LYP with a polarized and diffused 6-31+G(d,p) basis set. For the first (β) and second (γ) hyperpolarizabilities calculation we use the time-dependent Hartree–Fock (TDHF) method with 6-31+G(d,p) basis set. In particular, we discuss correlation between the chemical structures of benzodifuran based derivatives and their NLO properties. |
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| AbstractList | In this work, we present the theoretical quantum chemical calculation of UV–Vis spectroscopy and electronic effect delocalization of π-conjugated molecular system variation based of benzodifuran (BDF) derivatives with 6-substituted by furan, thiophene or pentafluorophenyl cycles by azomethine bonds. For the geometrical optimization, dipole moments and frontier molecular orbital HOMO and LUMO energies we use the Becke’s functional B3LYP with a polarized and diffused 6-31+G(d,p) basis set. For the first (β) and second (γ) hyperpolarizabilities calculation we use the time-dependent Hartree–Fock (TDHF) method with 6-31+G(d,p) basis set. In particular, we discuss correlation between the chemical structures of benzodifuran based derivatives and their NLO properties. |
| ArticleNumber | 389 |
| Author | Chtouki, T. Migalska-Zalas, A. EL Korchi, K. |
| Author_xml | – sequence: 1 givenname: A. surname: Migalska-Zalas fullname: Migalska-Zalas, A. email: aniazal@op.pl organization: Faculty of Mathematics and Natural Sciences, Institute of Physics, J. Dlugosz University of Czestochowa – sequence: 2 givenname: K. surname: EL Korchi fullname: EL Korchi, K. organization: Nuclear Research Center of (CNESTEN) Maâmora – sequence: 3 givenname: T. surname: Chtouki fullname: Chtouki, T. organization: Department of Engineering and Advanced Materials Modelling, Faculty of Chemistry, Wroclaw University of Science and Technology |
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| Cites_doi | 10.1016/B978-044451719-7/50084-6 10.1039/b909902f 10.1088/1464-4258/11/2/024005 10.1063/1.464913 10.1021/jp109936t 10.1016/j.comptc.2012.05.004 10.1002/anie.201102326 10.1002/(SICI)1521-3765(20000403)6:7<1199::AID-CHEM1199>3.3.CO;2-7 10.1007/3-540-45642-2 10.1016/j.progpolymsci.2003.07.002 10.1007/BF00698033 10.1016/S0166-1280(02)00419-0 10.1080/09500349514551821 10.1007/s11082-016-0468-3 10.1021/om0101700 10.1039/c3cc48695h 10.1021/sc500042u 10.1002/adfm.200600171 10.1021/cr900182s 10.1039/C5RA25889H 10.1039/b907999h 10.1016/j.tet.2012.07.079 |
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| Keywords | Second harmonic generation DFT method First order hyperpolarizability Azomethine bond TDHF method Second order hyperpolarizability Third harmonic generation Benzodifuran |
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| SubjectTerms | Characterization and Evaluation of Materials Computer Communication Networks Derivatives Dipole moments Electrical Engineering Lasers Mathematical analysis Molecular orbitals Nonlinear optics Optical Devices Optical properties Optics Organic chemistry Photonics Physics Physics and Astronomy Quantum chemistry Time dependence |
| Title | Enhanced nonlinear optical properties due to electronic delocalization in conjugated benzodifuran derivatives |
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