Reinvestigation of the crystal structure, vibrational spectroscopic studies and DFT calculations of 4, 4′-bipyridinium dinitrate: An efficient SHG material for electro-optic devices.
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| Title: | Reinvestigation of the crystal structure, vibrational spectroscopic studies and DFT calculations of 4, 4′-bipyridinium dinitrate: An efficient SHG material for electro-optic devices. |
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| Authors: | Ennaceur, Nasreddine1,2 nasr.ennaceur@gmail.com, Ledoux-Rak, Isabelle2 |
| Source: | Journal of Physics & Chemistry of Solids. Sep2018, Vol. 120, p223-230. 8p. |
| Subjects: | Bipyridinium compounds, Crystal structure, Vibrational spectra, Electrooptics, Nonlinear optics, Molecular structure |
| Abstract: | 4,4′-Bipyridinium dinitrate (BPDN) has the potential to be a candidate material for nonlinear optical devices. In this work, the crystal and molecular structure of this molecule were reinvestigated using single-crystal X-ray diffraction, and its FT-IR and the UV–Vis spectra were recorded. The compositional ratio of BPDN was investigated using energy-dispersive X-ray analysis (EDX) and the thermal stability of the grown crystal was studied. The results indicate that the title compound (BPDN) belongs to the orthorhombic crystal system with the noncentrosymmetrical space group Fdd 2. The nonlinear optical (NLO) behaviour of the BPDN crystal was examined by the Kurtz and Perry powder method and was found to be 0.931 times greater than that of KDP. This high hyperpolarizability of BPDN is attributed to the different electronic delocalization and supramolecular architecture. The π–π electron delocalization led to the increase in the hyperpolarizability of BPDN, which was approximately 65 times greater than that of urea. Hirshfeld analyses were performed to identify the diverse intermolecular and intramolecular interactions that are responsible for the stabilization of the title crystal. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 129735958 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Reinvestigation of the crystal structure, vibrational spectroscopic studies and DFT calculations of 4, 4′-bipyridinium dinitrate: An efficient SHG material for electro-optic devices. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Ennaceur%2C+Nasreddine%22">Ennaceur, Nasreddine</searchLink><relatesTo>1,2</relatesTo><i> nasr.ennaceur@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Ledoux-Rak%2C+Isabelle%22">Ledoux-Rak, Isabelle</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Physics+%26+Chemistry+of+Solids%22">Journal of Physics & Chemistry of Solids</searchLink>. Sep2018, Vol. 120, p223-230. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Bipyridinium+compounds%22">Bipyridinium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Electrooptics%22">Electrooptics</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optics%22">Nonlinear optics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 4,4′-Bipyridinium dinitrate (BPDN) has the potential to be a candidate material for nonlinear optical devices. In this work, the crystal and molecular structure of this molecule were reinvestigated using single-crystal X-ray diffraction, and its FT-IR and the UV–Vis spectra were recorded. The compositional ratio of BPDN was investigated using energy-dispersive X-ray analysis (EDX) and the thermal stability of the grown crystal was studied. The results indicate that the title compound (BPDN) belongs to the orthorhombic crystal system with the noncentrosymmetrical space group Fdd 2. The nonlinear optical (NLO) behaviour of the BPDN crystal was examined by the Kurtz and Perry powder method and was found to be 0.931 times greater than that of KDP. This high hyperpolarizability of BPDN is attributed to the different electronic delocalization and supramolecular architecture. The π–π electron delocalization led to the increase in the hyperpolarizability of BPDN, which was approximately 65 times greater than that of urea. Hirshfeld analyses were performed to identify the diverse intermolecular and intramolecular interactions that are responsible for the stabilization of the title crystal. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.jpcs.2018.04.047 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 223 Subjects: – SubjectFull: Bipyridinium compounds Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Vibrational spectra Type: general – SubjectFull: Electrooptics Type: general – SubjectFull: Nonlinear optics Type: general – SubjectFull: Molecular structure Type: general Titles: – TitleFull: Reinvestigation of the crystal structure, vibrational spectroscopic studies and DFT calculations of 4, 4′-bipyridinium dinitrate: An efficient SHG material for electro-optic devices. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ennaceur, Nasreddine – PersonEntity: Name: NameFull: Ledoux-Rak, Isabelle IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: Sep2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00223697 Numbering: – Type: volume Value: 120 Titles: – TitleFull: Journal of Physics & Chemistry of Solids Type: main |
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