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dc.contributor.authorBoraei, Ahmed T. A.
dc.contributor.authorHaukka, Matti
dc.contributor.authorSarhan, Ahmed A. M.
dc.contributor.authorSoliman, Saied M.
dc.contributor.authorAl-Majid, Abdullah Mohammed
dc.contributor.authorBarakat, Assem
dc.date.accessioned2021-09-17T07:30:07Z
dc.date.available2021-09-17T07:30:07Z
dc.date.issued2021
dc.identifier.citationBoraei, A. T. A., Haukka, M., Sarhan, A. A. M., Soliman, S. M., Al-Majid, A. M., & Barakat, A. (2021). Synthesis of C2-Symmetrical Bis-(β-Enamino-Pyran-2,4-dione) Derivative Linked via 1,6-Hexylene Spacer: X-ray Crystal Structures, Hishfeld Studies and DFT Calculations of Mono- and Bis-(Pyran-2,4-diones) Derivatives. <i>Symmetry</i>, <i>13</i>(9), Article 1646. <a href="https://doi.org/10.3390/sym13091646" target="_blank">https://doi.org/10.3390/sym13091646</a>
dc.identifier.otherCONVID_101037152
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/77817
dc.description.abstractThe synthesis of C2-symmetrical bis(β-enamino-pyran-2,4-dione) derivative 3 connected via 1,6-hexylene linker was reported for the first time. X-ray structures and Hirshfeld studies of the new bis- β-enamino-pyran-2,4-dione derivative 3 along with two structurally related pyran-2,4-dione derivatives 2a,b were discussed. A comparative analysis of the different intermolecular contacts affecting the crystal stability was presented. Generally, the H…H, O…H, and H…C interactions are common in all compounds and are considered the most abundant contacts. In addition, DFT calculations were used to compute the electronic properties as well as the 1H and 13C NMR spectra of the studied systems. All compounds (except 3) are polar where 2a (3.540 Debye) has a higher dipole moment than 2b (2.110 Debye). The NMR chemical shifts were calculated and excellent correlations between the calculated and experimental data were obtained (R2 = 0.93–0.94).en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherMDPI AG
dc.relation.ispartofseriesSymmetry
dc.rightsCC BY 4.0
dc.subject.otherpyran-2,4-dione
dc.subject.otherC2-symmetrical
dc.subject.otherHirshfeld analysis
dc.subject.otherAIM
dc.subject.otherDFT
dc.subject.otherintramolecular hydrogen bond
dc.titleSynthesis of C2-Symmetrical Bis-(β-Enamino-Pyran-2,4-dione) Derivative Linked via 1,6-Hexylene Spacer: X-ray Crystal Structures, Hishfeld Studies and DFT Calculations of Mono- and Bis-(Pyran-2,4-diones) Derivatives
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202109174892
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn2073-8994
dc.relation.numberinseries9
dc.relation.volume13
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 by the authors. Licensee MDPI, Basel, Switzerland
dc.rights.accesslevelopenAccessfi
dc.subject.ysovetysidokset
dc.subject.ysokemiallinen synteesi
dc.subject.ysosymmetria
dc.subject.ysoorgaaniset yhdisteet
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p38131
jyx.subject.urihttp://www.yso.fi/onto/yso/p8468
jyx.subject.urihttp://www.yso.fi/onto/yso/p15022
jyx.subject.urihttp://www.yso.fi/onto/yso/p3841
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/sym13091646
jyx.fundinginformationThe authors would like to extend their sincere appreciation to the Researchers Supporting Project (RSP-2021/64), King Saud University, Riyadh, Saudi Arabia.


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