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dc.contributor.authorAlmarhoon, Zainab M.
dc.contributor.authorAl-Zaben, Maha I.
dc.contributor.authorBen Bacha, Abir
dc.contributor.authorHaukka, Matti
dc.contributor.authorEl-Faham, Ayman
dc.contributor.authorSoliman, Saied M.
dc.date.accessioned2022-01-11T09:56:55Z
dc.date.available2022-01-11T09:56:55Z
dc.date.issued2021
dc.identifier.citationAlmarhoon, Z. M., Al-Zaben, M. I., Ben Bacha, A., Haukka, M., El-Faham, A., & Soliman, S. M. (2021). Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base. <i>Crystals</i>, <i>11</i>(11), Article 1418. <a href="https://doi.org/10.3390/cryst11111418" target="_blank">https://doi.org/10.3390/cryst11111418</a>
dc.identifier.otherCONVID_103780628
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/79290
dc.description.abstractThe current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the crystal, respectively. Conformational analysis was performed using DFT calculations for 17 suggested conformers and the most stable conformer was found to be the one which is stabilized by two intramolecular O-H…N hydrogen bonding interactions. This conclusion was further revealed by natural bond orbital calculations.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherMDPI AG
dc.relation.ispartofseriesCrystals
dc.rightsCC BY 4.0
dc.subject.others-triazine
dc.subject.otherbis-Schiff base
dc.subject.otherconformational analysis
dc.subject.otherHirshfeld analysis
dc.subject.otherNBO
dc.titleSynthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202201111068
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineInorganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn2073-4352
dc.relation.numberinseries11
dc.relation.volume11
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
dc.rights.accesslevelopenAccessfi
dc.subject.ysoheterosykliset yhdisteet
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysotyppiyhdisteet
dc.subject.ysoröntgenkristallografia
dc.subject.ysokiteet
dc.subject.ysokemiallinen synteesi
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p38837
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p640
jyx.subject.urihttp://www.yso.fi/onto/yso/p29058
jyx.subject.urihttp://www.yso.fi/onto/yso/p15440
jyx.subject.urihttp://www.yso.fi/onto/yso/p8468
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/cryst11111418
jyx.fundinginformationDeanship of Scientific Research at King Saud University for funding (RGP-070).


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