Green synthesis of tetraketones: crystal structure, DFT studies and Hirshfeld surface analysis of 2,2′-((3,4-dimethoxyphenyl) methylene) bis(3-hydroxy-5,5-dimethylcyclohex2-enone).
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| Title: | Green synthesis of tetraketones: crystal structure, DFT studies and Hirshfeld surface analysis of 2,2′-((3,4-dimethoxyphenyl) methylene) bis(3-hydroxy-5,5-dimethylcyclohex2-enone). |
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| Authors: | Shashi, R.1 (AUTHOR), Begum, Noor Shahina1 (AUTHOR), Panday, Anoop Kumar2 (AUTHOR) |
| Source: | Molecular Crystals & Liquid Crystals. 2020, Vol. 709 Issue 1, p81-97. 17p. |
| Subjects: | Surface analysis, Crystal structure, Boric acid, Crystal lattices, Acid catalysts |
| Abstract: | The present work deals with a practically efficient protocol designed for the synthesis of tetraketones using ultrasound in the presence of boric acid as the catalyst. One of the tetraketone, (3a) was confirmed by crystallographic studies. The molecules in crystal lattice are held together by weak intermolecular C–H···O, C–H···π and intramolecular O–H···O interactions. Hirshfeld surface analysis was carried out for the graphical visualization, while, the 2D fingerprint plots provide percentage contribution of each individual atom-to-atom interactions. Finally, to determine molecular electrical transport properties, we studied the energy difference between highest occupied, HOMO, and lowest unoccupied, LUMO orbitals. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Crystals & Liquid Crystals is the property of Taylor & Francis Ltd 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: 148425861 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Green synthesis of tetraketones: crystal structure, DFT studies and Hirshfeld surface analysis of 2,2′-((3,4-dimethoxyphenyl) methylene) bis(3-hydroxy-5,5-dimethylcyclohex2-enone). – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Shashi%2C+R%2E%22">Shashi, R.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Begum%2C+Noor+Shahina%22">Begum, Noor Shahina</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Panday%2C+Anoop+Kumar%22">Panday, Anoop Kumar</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Crystals+%26+Liquid+Crystals%22">Molecular Crystals & Liquid Crystals</searchLink>. 2020, Vol. 709 Issue 1, p81-97. 17p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Surface+analysis%22">Surface analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Boric+acid%22">Boric acid</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+lattices%22">Crystal lattices</searchLink><br /><searchLink fieldCode="DE" term="%22Acid+catalysts%22">Acid catalysts</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The present work deals with a practically efficient protocol designed for the synthesis of tetraketones using ultrasound in the presence of boric acid as the catalyst. One of the tetraketone, (3a) was confirmed by crystallographic studies. The molecules in crystal lattice are held together by weak intermolecular C–H···O, C–H···π and intramolecular O–H···O interactions. Hirshfeld surface analysis was carried out for the graphical visualization, while, the 2D fingerprint plots provide percentage contribution of each individual atom-to-atom interactions. Finally, to determine molecular electrical transport properties, we studied the energy difference between highest occupied, HOMO, and lowest unoccupied, LUMO orbitals. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Crystals & Liquid Crystals is the property of Taylor & Francis Ltd 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: 10.1080/15421406.2020.1829308 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 17 StartPage: 81 Subjects: – SubjectFull: Surface analysis Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Boric acid Type: general – SubjectFull: Crystal lattices Type: general – SubjectFull: Acid catalysts Type: general Titles: – TitleFull: Green synthesis of tetraketones: crystal structure, DFT studies and Hirshfeld surface analysis of 2,2′-((3,4-dimethoxyphenyl) methylene) bis(3-hydroxy-5,5-dimethylcyclohex2-enone). Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Shashi, R. – PersonEntity: Name: NameFull: Begum, Noor Shahina – PersonEntity: Name: NameFull: Panday, Anoop Kumar IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: 2020 Type: published Y: 2020 Identifiers: – Type: issn-print Value: 15421406 Numbering: – Type: volume Value: 709 – Type: issue Value: 1 Titles: – TitleFull: Molecular Crystals & Liquid Crystals Type: main |
| ResultId | 1 |
