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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.accessioned2021-08-31T04:58:36Z
dc.date.available2021-08-31T04:58:36Z
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 and X-ray Crystal Structure of New Substituted 3-4′-Bipyrazole Derivatives : Hirshfeld Analysis, DFT and NBO Studies. <i>Crystals</i>, <i>11</i>(8), Article 953. <a href="https://doi.org/10.3390/cryst11080953 " target="_blank">https://doi.org/10.3390/cryst11080953 </a>
dc.identifier.otherCONVID_100275439
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/77604
dc.description.abstractA new compounds named 3-4′-bipyrazoles 2 and 3 were synthesized in high chemical yield from a reaction of pyran-2,4-diketone 1 with aryl hydrazines under thermal conditions in MeOH. Compound 2 was unambiguously confirmed by single-crystal X-ray analysis. It crystalizes in a triclinic crystal system and space group P-1. Its crystal structure was found to be in good agreement with the spectral characterizations. With the aid of Hirshfeld calculations, the H…H (54.8–55.3%) and H…C (28.3–29.2%) intermolecular contacts are the most dominant, while the O…H (5.8–6.5%), N…H (3.8–4.6%) and C…C (3.0–4.9%) are less dominant. The compound has a polar nature with a net dipole moment of 6.388 Debye. The BD(2)C31-C32→BD*(2)N4-C34 (27.10 kcal/mol), LP(1)N5→BD*(2)C31-C32 (36.90 kcal/mol), BD(1)C32-C34→BD*(1)C18-C31 (6.78 kcal/mol) and LP(1)N4→BD*(1)N5-C31 (7.25 kcal/mol) are the strongest π→π*, n→π*, σ-σ* and n→σ* intramolecular charge transfer processes, respectively.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherMDPI AG
dc.relation.ispartofseriesCrystals
dc.rightsCC BY 4.0
dc.subject.otherpyran-2,4-dione
dc.subject.otherbipyrazole
dc.subject.otherHirshfeld analysis
dc.subject.otherNBO
dc.subject.otherDFT
dc.titleSynthesis and X-ray Crystal Structure of New Substituted 3-4′-Bipyrazole Derivatives : Hirshfeld Analysis, DFT and NBO Studies
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202108314715
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn2073-4352
dc.relation.numberinseries8
dc.relation.volume11
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
dc.rights.accesslevelopenAccessfi
dc.subject.ysokiteet
dc.subject.ysoröntgenkristallografia
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysokemiallinen synteesi
dc.subject.ysoorgaaniset yhdisteet
dc.subject.ysokemialliset sidokset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p15440
jyx.subject.urihttp://www.yso.fi/onto/yso/p29058
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p8468
jyx.subject.urihttp://www.yso.fi/onto/yso/p3841
jyx.subject.urihttp://www.yso.fi/onto/yso/p10130
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/cryst11080953
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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