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dc.contributor.author
Madni, Murtaza
dc.contributor.author
Ahmed, Muhammad Naeem
dc.contributor.author
Abbasi, Ghazala
dc.contributor.author
Hameed, Shahid
dc.contributor.author
Ibrahim, Mahmoud A. A.
dc.contributor.author
Tahir, Muhammad N.
dc.contributor.author
Ashfaq, Muhammad
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Gomila, Rosa M.
dc.contributor.author
Frontera, Antonio
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dc.date.available
2023-08-02T19:05:39Z
dc.date.issued
2022-09
dc.identifier.citation
Madni, Murtaza; Ahmed, Muhammad Naeem; Abbasi, Ghazala; Hameed, Shahid; Ibrahim, Mahmoud A. A.; et al.; Synthesis and X‐ray characterization of 4,5‐dihydropyrazolyl‐thiazoles bearing a coumarin moiety: on the importance of antiparallel π‐stacking; Wiley-VCH; Chemistry Select; 7; 36; 9-2022; 1-9
dc.identifier.issn
2365-6549
dc.identifier.uri
http://hdl.handle.net/11336/206650
dc.description.abstract
The synthetic protocol and solid state characterization of two new coumarin-pyrazolylthiazole hybrids (1-2) are detailed in this manuscript. Synthesized compounds were characterized applying nuclear magnetic resonance, Fourier-transform infrared spectroscopy and single-crystal X-ray diffraction techniques. A detailed structural analysis of 3-(2-(5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one (1) and 3-(2-(3,5-bis(4-bromophenyl)-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one (2) is reported along with a detailed description of the noncovalent interactions and their evaluation using Hirshfeld surface analysis, emphasizing the structure-directing role of C−H⋅⋅⋅O, Br⋅⋅⋅π and π–π interactions. Finally, DFT energetics, molecular electrostatic potential (MEP), quantum theory of “atoms-in-molecules” (QTAIM) and noncovalent interaction plot (NCIplot) index computations have been used to further investigate the relative importance of two different π-stacking complexes observed in the solid state of both compounds, which are recurrent binding motifs in their crystal packing.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.subject
CHROMENONE
dc.subject
DFT CALCULATIONS
dc.subject
HALOGEN BONDING
dc.subject
SUPRAMOLECULAR CHEMISTRY
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Π-STACKING
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Synthesis and X‐ray characterization of 4,5‐dihydropyrazolyl‐thiazoles bearing a coumarin moiety: on the importance of antiparallel π‐stacking
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T19:25:29Z
dc.identifier.eissn
2365-6549
dc.journal.volume
7
dc.journal.number
36
dc.journal.pagination
1-9
dc.journal.pais
Alemania
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dc.journal.ciudad
Weinheim
dc.description.fil
Fil: Madni, Murtaza. Quaiad-i-azam University; Pakistán
dc.description.fil
Fil: Ahmed, Muhammad Naeem. University of Azad Jammu And Kashmir; Pakistán
dc.description.fil
Fil: Abbasi, Ghazala. University of Azad Jammu And Kashmir; Pakistán
dc.description.fil
Fil: Hameed, Shahid. Quaiad-i-azam University; Pakistán
dc.description.fil
Fil: Ibrahim, Mahmoud A. A.. Minia University; Egipto
dc.description.fil
Fil: Tahir, Muhammad N.. University of Sargodha; Pakistán
dc.description.fil
Fil: Ashfaq, Muhammad. University of Sargodha; Pakistán
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina
dc.description.fil
Fil: Gomila, Rosa M.. Universidad de las Islas Baleares; España
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.journal.title
Chemistry Select
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/slct.202202287
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/slct.202202287
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