Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene.
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| Title: | Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene. |
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| Authors: | Merz, Klaus1, Evers, Mathies V.1, Uhl, Felix1, Zubatyuk, Roman I.1, Shishkin, Oleg V.1 |
| Source: | Crystal Growth & Design. Jun2014, Vol. 14 Issue 6, p3124-3130. 7p. |
| Subjects: | Substituents (Chemistry), Solid state chemistry, Crystal structure, Benzene, Melting, X-ray diffraction |
| Abstract: | The influence of CH3/CHF2/CF3-exchangeon the molecular arrangement in the solid state of the low meltingcompounds α-toluene 1, (difluoromethyl)benzene 2, and (trifluoromethyl)benzene 3was investigatedby crystal structure determinations and theoretical calculations.The compounds were crystallized by in situcrystallizationdirectly on the diffractometer and analyzed by X-ray diffraction.The crystal packing motifs were also analyzed based on abinitioquantum-chemical calculations of the intermolecularinteraction energy, using the B97-D3/def2-TZVP method. [ABSTRACT FROM AUTHOR] |
| Copyright of Crystal Growth & Design is the property of American Chemical Society 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: 96517454 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Merz%2C+Klaus%22">Merz, Klaus</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Evers%2C+Mathies+V%2E%22">Evers, Mathies V.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Uhl%2C+Felix%22">Uhl, Felix</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zubatyuk%2C+Roman+I%2E%22">Zubatyuk, Roman I.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Shishkin%2C+Oleg+V%2E%22">Shishkin, Oleg V.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Crystal+Growth+%26+Design%22">Crystal Growth & Design</searchLink>. Jun2014, Vol. 14 Issue 6, p3124-3130. 7p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Substituents+%28Chemistry%29%22">Substituents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Solid+state+chemistry%22">Solid state chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Benzene%22">Benzene</searchLink><br /><searchLink fieldCode="DE" term="%22Melting%22">Melting</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The influence of CH3/CHF2/CF3-exchangeon the molecular arrangement in the solid state of the low meltingcompounds α-toluene 1, (difluoromethyl)benzene 2, and (trifluoromethyl)benzene 3was investigatedby crystal structure determinations and theoretical calculations.The compounds were crystallized by in situcrystallizationdirectly on the diffractometer and analyzed by X-ray diffraction.The crystal packing motifs were also analyzed based on abinitioquantum-chemical calculations of the intermolecularinteraction energy, using the B97-D3/def2-TZVP method. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Crystal Growth & Design is the property of American Chemical Society 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: 10.1021/cg500413j Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 7 StartPage: 3124 Subjects: – SubjectFull: Substituents (Chemistry) Type: general – SubjectFull: Solid state chemistry Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Benzene Type: general – SubjectFull: Melting Type: general – SubjectFull: X-ray diffraction Type: general Titles: – TitleFull: Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Merz, Klaus – PersonEntity: Name: NameFull: Evers, Mathies V. – PersonEntity: Name: NameFull: Uhl, Felix – PersonEntity: Name: NameFull: Zubatyuk, Roman I. – PersonEntity: Name: NameFull: Shishkin, Oleg V. IsPartOfRelationships: – BibEntity: Dates: – D: 04 M: 06 Text: Jun2014 Type: published Y: 2014 Identifiers: – Type: issn-print Value: 15287483 Numbering: – Type: volume Value: 14 – Type: issue Value: 6 Titles: – TitleFull: Crystal Growth & Design Type: main |
| ResultId | 1 |
