5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding

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dc.contributor.authorDumitrescu, Denisa
dc.contributor.authorShova, Sergiu
dc.contributor.authorMan, Isabela C
dc.contributor.authorCaira, Mino R
dc.contributor.authorPopa, Marcel Mirel
dc.contributor.authorDumitrascu, Florea
dc.date.accessioned2021-10-13T17:50:38Z
dc.date.available2021-10-13T17:50:38Z
dc.date.issued2020-12-17
dc.date.updated2020-12-24T19:33:08Z
dc.description.abstract5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene. Herein, we present six compounds with different substitution on the aryl ring attached at position 1 of the pyrazoles and investigate them in the solid state in order to elucidate the halogen bonding significance to the crystallographic landscape of such molecules. The substituents on the aryl ring are generally combinations of halogen atoms (Br, Cl) and various alkyl groups. Observed halogen bonding types spanned by these six 5-iodopyrazoles included a wide variety, namely, C–I· · · O, C–I· · · π, C–I· · · Br, C–I· · · N and C–Br· · · O interactions. By single crystal X-ray diffraction analysis combined with the descriptive Hirshfeld analysis, we discuss the role and influence of the halogen bonds among the intermolecular interactions.en_US
dc.identifierdoi: 10.3390/cryst10121149
dc.identifier.apacitationDumitrescu, D., Shova, S., Man, I. C., Caira, M. R., Popa, M. M., & Dumitrascu, F. (2020). 5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding. <i>Crystals</i>, 10(12), http://hdl.handle.net/11427/35231en_ZA
dc.identifier.chicagocitationDumitrescu, Denisa, Sergiu Shova, Isabela C Man, Mino R Caira, Marcel Mirel Popa, and Florea Dumitrascu "5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding." <i>Crystals</i> 10, 12. (2020) http://hdl.handle.net/11427/35231en_ZA
dc.identifier.citationDumitrescu, D., Shova, S., Man, I.C., Caira, M.R., Popa, M.M. & Dumitrascu, F. 2020. 5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding. <i>Crystals.</i> 10(12) http://hdl.handle.net/11427/35231en_ZA
dc.identifier.ris TY - Journal Article AU - Dumitrescu, Denisa AU - Shova, Sergiu AU - Man, Isabela C AU - Caira, Mino R AU - Popa, Marcel Mirel AU - Dumitrascu, Florea AB - 5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene. Herein, we present six compounds with different substitution on the aryl ring attached at position 1 of the pyrazoles and investigate them in the solid state in order to elucidate the halogen bonding significance to the crystallographic landscape of such molecules. The substituents on the aryl ring are generally combinations of halogen atoms (Br, Cl) and various alkyl groups. Observed halogen bonding types spanned by these six 5-iodopyrazoles included a wide variety, namely, C–I· · · O, C–I· · · π, C–I· · · Br, C–I· · · N and C–Br· · · O interactions. By single crystal X-ray diffraction analysis combined with the descriptive Hirshfeld analysis, we discuss the role and influence of the halogen bonds among the intermolecular interactions. DA - 2020-12-17 DB - OpenUCT DP - University of Cape Town IS - 12 J1 - Crystals LK - https://open.uct.ac.za PY - 2020 T1 - 5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding TI - 5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding UR - http://hdl.handle.net/11427/35231 ER - en_ZA
dc.identifier.urihttps://doi.org/10.3390/cryst10121149
dc.identifier.urihttp://hdl.handle.net/11427/35231
dc.identifier.vancouvercitationDumitrescu D, Shova S, Man IC, Caira MR, Popa MM, Dumitrascu F. 5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding. Crystals. 2020;10(12) http://hdl.handle.net/11427/35231.en_ZA
dc.language.isoenen_US
dc.publisher.departmentDepartment of Chemistryen_US
dc.publisher.facultyFaculty of Scienceen_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en_US
dc.sourceCrystalsen_US
dc.source.journalissue12en_US
dc.source.journalvolume10en_US
dc.source.urihttps://www.mdpi.com/journal/crystals
dc.title5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bondingen_US
dc.typeJournal Articleen_US
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