Crystal structure and theoretical studies on quinoline phosphate.
Saved in:
| Title: | Crystal structure and theoretical studies on quinoline phosphate. |
|---|---|
| Authors: | Benhamada, L.1, Ben Issa, T.1,2, Ghalla, H.3, Marzougui, S.3 |
| Source: | Journal of Molecular Structure. Dec2017, Vol. 1150, p127-134. 8p. |
| Subjects: | Quinoline derivatives, Phosphates, Crystal structure, Hydrogen bonding, Density functional theory, Vibrational spectra, Atoms in molecules theory |
| Abstract: | The crystal structure of (C9H7N) H3PO4 (QP) was determined from single crystals obtained by slow evaporation methods (space group Pī; a = 7.5508(3) Å, b = 7.9705(3) Å, c = 8.6849(3) Å; α = 77.3725(18)°, β = 82.6225(19)°, γ = 74.9829(19)°). The crystal structure of QP is built up from infinite hydrogen bonding inorganic chains of (H3PO4)n lay parallel to the an axis, which are also connected to the quinoline rings through hydrogen bonds in a 3D arrangement. The structure was examined through atoms in molecules (AIM) topological and Hirshfeld surface (HS) analyses and its molecular structure optimized by theoretical density functional (DFT) calculations. The QP observed IR absorptions between 4000 and 400 cm −1 were assigned on the basis of the calculated theoretical vibrational modes. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 125373973 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Crystal structure and theoretical studies on quinoline phosphate. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Benhamada%2C+L%2E%22">Benhamada, L.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ben+Issa%2C+T%2E%22">Ben Issa, T.</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Ghalla%2C+H%2E%22">Ghalla, H.</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Marzougui%2C+S%2E%22">Marzougui, S.</searchLink><relatesTo>3</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Dec2017, Vol. 1150, p127-134. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Quinoline+derivatives%22">Quinoline derivatives</searchLink><br /><searchLink fieldCode="DE" term="%22Phosphates%22">Phosphates</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Atoms+in+molecules+theory%22">Atoms in molecules theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The crystal structure of (C9H7N) H3PO4 (QP) was determined from single crystals obtained by slow evaporation methods (space group Pī; a = 7.5508(3) Å, b = 7.9705(3) Å, c = 8.6849(3) Å; α = 77.3725(18)°, β = 82.6225(19)°, γ = 74.9829(19)°). The crystal structure of QP is built up from infinite hydrogen bonding inorganic chains of (H3PO4)n lay parallel to the an axis, which are also connected to the quinoline rings through hydrogen bonds in a 3D arrangement. The structure was examined through atoms in molecules (AIM) topological and Hirshfeld surface (HS) analyses and its molecular structure optimized by theoretical density functional (DFT) calculations. The QP observed IR absorptions between 4000 and 400 cm −1 were assigned on the basis of the calculated theoretical vibrational modes. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=125373973 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.molstruc.2017.08.086 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 127 Subjects: – SubjectFull: Quinoline derivatives Type: general – SubjectFull: Phosphates Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Hydrogen bonding Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Vibrational spectra Type: general – SubjectFull: Atoms in molecules theory Type: general Titles: – TitleFull: Crystal structure and theoretical studies on quinoline phosphate. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Benhamada, L. – PersonEntity: Name: NameFull: Ben Issa, T. – PersonEntity: Name: NameFull: Ghalla, H. – PersonEntity: Name: NameFull: Marzougui, S. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 12 Text: Dec2017 Type: published Y: 2017 Identifiers: – Type: issn-print Value: 00222860 Numbering: – Type: volume Value: 1150 Titles: – TitleFull: Journal of Molecular Structure Type: main |
| ResultId | 1 |
