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Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

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Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

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dc.contributor.author Oueslati, Yathreb es_ES
dc.contributor.author Kansiz, Sevgi es_ES
dc.contributor.author Dege, Necmi es_ES
dc.contributor.author de La Torre Paredes, Cristina es_ES
dc.contributor.author Llopis-Lorente, Antoni es_ES
dc.contributor.author Martínez-Máñez, Ramón es_ES
dc.contributor.author Sta, Wajda Smirani es_ES
dc.date.accessioned 2023-10-26T18:01:46Z
dc.date.available 2023-10-26T18:01:46Z
dc.date.issued 2022-03 es_ES
dc.identifier.issn 1610-2940 es_ES
dc.identifier.uri http://hdl.handle.net/10251/198868
dc.description.abstract [EN] A novel organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula-(C10H15N2)(2)H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-(HO)-O-center dot center dot center dot, O-(HO)-O-center dot center dot center dot, and C-(HO)-O-center dot center dot center dot hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV-visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed. es_ES
dc.description.sponsorship This work is supported by the Tunisian National Ministry of Higher Education and Scientific Research. es_ES
dc.language Inglés es_ES
dc.publisher Springer-Verlag es_ES
dc.relation.ispartof Journal of Molecular Modeling es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Triphosphate,X-ray diffraction es_ES
dc.subject Density functional theory es_ES
dc.subject Hirshfeld surface es_ES
dc.subject Spectroscopy es_ES
dc.subject Cytotoxicity assays es_ES
dc.subject.classification QUIMICA INORGANICA es_ES
dc.title Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1007/s00894-022-05047-5 es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Técnica Superior de Ingenieros Industriales - Escola Tècnica Superior d'Enginyers Industrials es_ES
dc.description.bibliographicCitation Oueslati, Y.; Kansiz, S.; Dege, N.; De La Torre Paredes, C.; Llopis-Lorente, A.; Martínez-Máñez, R.; Sta, WS. (2022). Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate. Journal of Molecular Modeling. 28(3):1-13. https://doi.org/10.1007/s00894-022-05047-5 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1007/s00894-022-05047-5 es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 13 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 28 es_ES
dc.description.issue 3 es_ES
dc.identifier.pmid 35184208 es_ES
dc.relation.pasarela S\483999 es_ES
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