Competing Intermolecular Interactions in the High-Temperature Solid Phases of Even Saturated Carboxylic Acids (C10H19O2H to C20H39O2H)
| hal.structure.identifier | Departamento de Cristalografia | |
| dc.contributor.author | MORENO-CALVO, Evelyn | |
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | GBABODE, Gabin | |
| hal.structure.identifier | Departamento de Cristalografia | |
| dc.contributor.author | CORDOBILLA, Raquel | |
| hal.structure.identifier | Departamento de Cristalografia | |
| dc.contributor.author | CALVET, Teresa | |
| hal.structure.identifier | Departamento de Cristalografia | |
| dc.contributor.author | CUEVAS-DIARTE, Miquel Angel | |
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | NÉGRIER, Philippe | |
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | MONDIEIG, Denise | |
| dc.date.created | 2009-07-02 | |
| dc.date.issued | 2009-12-07 | |
| dc.identifier.issn | 0947-6539 | |
| dc.description.abstractEn | Structural knowledge of the high-temperature phases of saturated carboxylic acids (CnH2n-1O2H) from C6H11O2H to C23H45O2H is now complete. Crystal structures of the high-temperature phases of even acids from decanoic (C10H19O2H) to eicosanoic (C20H39O2H) are reported. The crystal structures of the six compounds were determined from powder X-ray diffraction data following direct space methods and refined by the Rietveld method combined with force field geometry optimization. The combination proved to be a valuable approach to obtain structures that are chemically sensible and in close agreement with the powder pattern. At the end of the process solid-state DFT calculations were applied to improve the overall accuracy of the system but in this case DFT did not render better structures. The high-temperature solid phases of even carboxylic acids are all P2(1)/c with Z=4, the molecules are united into dimers via strong hydrogen bonds. Two major types of interactions govern the crystal packing of carboxylic acids, hydrogen bonds and van der Waals interactions. A survey of the intermolecular interactions has revealed that hydrogen bonds are the dominant interaction for acids with less than 23 carbon atoms in the alkyl chain while van der Waals interactions dominate the packing for acids with more than 23 carbon atoms. | |
| dc.language.iso | en | |
| dc.publisher | Wiley-VCH Verlag | |
| dc.subject.en | carboxylic acids | |
| dc.subject.en | hydrogen bonds | |
| dc.subject.en | noncovalent interactions | |
| dc.subject.en | structure elucidation | |
| dc.subject.en | tautomerism | |
| dc.title.en | Competing Intermolecular Interactions in the High-Temperature Solid Phases of Even Saturated Carboxylic Acids (C10H19O2H to C20H39O2H) | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1002/chem.200901831 | |
| bordeaux.journal | Chemistry - A European Journal | |
| bordeaux.page | 13141-9 | |
| bordeaux.volume | 15 | |
| bordeaux.issue | 47 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00670452 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00670452v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20-%20A%20European%20Journal&rft.date=2009-12-07&rft.volume=15&rft.issue=47&rft.spage=13141-9&rft.epage=13141-9&rft.eissn=0947-6539&rft.issn=0947-6539&rft.au=MORENO-CALVO,%20Evelyn&GBABODE,%20Gabin&CORDOBILLA,%20Raquel&CALVET,%20Teresa&CUEVAS-DIARTE,%20Miquel%20Angel&rft.genre=article |
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