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dc.contributor.author
Ahmed, Muhammad Naeem
dc.contributor.author
Yasin, Khawaja Ansar
dc.contributor.author
Aziz, Shahid
dc.contributor.author
Khan, Saba Urooge
dc.contributor.author
Tahir, Muhammad Nawaz
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Frontera, Antonio
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dc.date.available
2021-10-12T20:46:25Z
dc.date.issued
2020-06
dc.identifier.citation
Ahmed, Muhammad Naeem; Yasin, Khawaja Ansar; Aziz, Shahid; Khan, Saba Urooge; Tahir, Muhammad Nawaz; et al.; Relevant p-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations; Royal Society of Chemistry; CrystEngComm; 22; 21; 6-2020; 3567-3578
dc.identifier.issn
1466-8033
dc.identifier.uri
http://hdl.handle.net/11336/143342
dc.description.abstract
This manuscript reports the synthesis, spectroscopic and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. In particular ethyl 2-(4-(4-chlorophenyl)-1-(4-methylbenzyl)- 1H-1,2,3-triazol-5-yl)-2-oxoacetate (1), ethyl 2-(1-(4-methylbenzyl)-4-phenyl-1H-1,2,3- triazol-5-yl)-2-oxoacetate (2), ethyl 2-(1-benzyl-4-(3-fluorophenyl)-1H-1,2,3-triazol-5- yl)-2-oxoacetate (3) and ethyl 2-(1-benzyl-4-(4-methoxyphenyl-1H-1,2,3-triazol-5-yl)-2- oxoacetate (4) were synthesized in good yields. All compounds form self-assembled dimers in the solid state establishing two symmetrically equivalent O···π-hole tetrel bonding interactions. These interactions have been analyzed using Hirshfeld surface analysis, DFT calculations and the Bader’s theory of atoms-in-molecules and further rationalized using the molecular electrostatic potential (MEP) surface calculations. We have studied how the nucleophilic/electrophilic nature of the –COOEt and –CO– groups is affected by the substituents of the rings and, consequently, influences the interaction energy of the C···O tetrel bond.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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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
TETREL BONDING INTERACTIONS
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SUPRAMOLECULAR
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DFT CALCULATIONS
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HIRSHFELD SURFACES
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
Relevant p-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-07-01T13:53:12Z
dc.journal.volume
22
dc.journal.number
21
dc.journal.pagination
3567-3578
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Ahmed, Muhammad Naeem. University of Azad Jammu and Kashmir; Pakistán
dc.description.fil
Fil: Yasin, Khawaja Ansar. University of Azad Jammu and Kashmir; Pakistán
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Fil: Aziz, Shahid. Mirpur University of Science And Technology; Pakistán
dc.description.fil
Fil: Khan, Saba Urooge. University of the Punjab; Pakistán
dc.description.fil
Fil: Tahir, Muhammad Nawaz. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; Argentina
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.journal.title
CrystEngComm
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/D0CE00335B
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2020/CE/D0CE00335B
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