Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.
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| Title: | Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid. |
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| Authors: | Venkatesan, Perumal1, Thamotharan, Subbiah2 thamu@scbt.sastra.edu, Ilangovan, Andivelu1 ilangovanbdu@yahoo.com, Liang, Hongze3, Sundius, Tom4 |
| Source: | Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Jan2016, Vol. 153, p625-636. 12p. |
| Subjects: | Crystal structure, Density functional theory, X-ray crystallography, Quantum chemistry, Geometric analysis |
| Abstract: | Nonlinear optical (NLO) activity of the compound (2 E )-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6–311G++(d,p) basis set. The title compound crystallizes in non–centrosymmetric space group P2 1 . Moreover, the crystal structure is primarily stabilized through intramolecular N–H···O and O–H···O hydrogen bonds and intermolecular C–H···O and C–H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. [ABSTRACT FROM AUTHOR] |
| Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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 |
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| Header | DbId: egs DbLabel: Engineering Source An: 110512279 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Venkatesan%2C+Perumal%22">Venkatesan, Perumal</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Thamotharan%2C+Subbiah%22">Thamotharan, Subbiah</searchLink><relatesTo>2</relatesTo><i> thamu@scbt.sastra.edu</i><br /><searchLink fieldCode="AR" term="%22Ilangovan%2C+Andivelu%22">Ilangovan, Andivelu</searchLink><relatesTo>1</relatesTo><i> ilangovanbdu@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Liang%2C+Hongze%22">Liang, Hongze</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Sundius%2C+Tom%22">Sundius, Tom</searchLink><relatesTo>4</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Spectrochimica+Acta+Part+A%3A+Molecular+%26+Biomolecular+Spectroscopy%22">Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy</searchLink>. Jan2016, Vol. 153, p625-636. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+crystallography%22">X-ray crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Geometric+analysis%22">Geometric analysis</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Nonlinear optical (NLO) activity of the compound (2 E )-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6–311G++(d,p) basis set. The title compound crystallizes in non–centrosymmetric space group P2 1 . Moreover, the crystal structure is primarily stabilized through intramolecular N–H···O and O–H···O hydrogen bonds and intermolecular C–H···O and C–H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.saa.2015.09.002 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 625 Subjects: – SubjectFull: Crystal structure Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: X-ray crystallography Type: general – SubjectFull: Quantum chemistry Type: general – SubjectFull: Geometric analysis Type: general Titles: – TitleFull: Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Venkatesan, Perumal – PersonEntity: Name: NameFull: Thamotharan, Subbiah – PersonEntity: Name: NameFull: Ilangovan, Andivelu – PersonEntity: Name: NameFull: Liang, Hongze – PersonEntity: Name: NameFull: Sundius, Tom IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 01 Text: Jan2016 Type: published Y: 2016 Identifiers: – Type: issn-print Value: 13861425 Numbering: – Type: volume Value: 153 Titles: – TitleFull: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy Type: main |
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