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Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone using NMR 13C, 1H and 11B through the density functional

dc.contributor.authorGuevara, Ulises J.
dc.contributor.authorNúñez R., Jesús
dc.contributor.authorLozada-Yavina, Rafael
dc.contributor.authorTiutiunnyk, Anton
dc.contributor.authorPérez, Laura
dc.contributor.authorDíaz, Pablo
dc.contributor.authorUrdaneta, Neudo
dc.contributor.authorLaroze, D.
dc.date.accessioned2023-05-23T14:19:32Z
dc.date.available2023-05-23T14:19:32Z
dc.date.issued2023
dc.identifier.isbnmdpi.com/1996-1944/16/8/3037es_CL
dc.identifier.urihttp://repositorio.ucm.cl/handle/ucm/4815
dc.description.abstractThe use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1 H, 13 C, and 11 B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.es_CL
dc.language.isoenes_CL
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/*
dc.sourceMaterials, 16(8), 3037es_CL
dc.subjectDensity functional theoryes_CL
dc.subjectNuclear magnetic resonancees_CL
dc.subjectChemical shieldinges_CL
dc.subjectChemical shiftes_CL
dc.titleCharacterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone using NMR 13C, 1H and 11B through the density functionales_CL
dc.typeArticlees_CL
dc.ucm.facultadFacultad de Ciencias Básicases_CL
dc.ucm.indexacionScopuses_CL
dc.ucm.indexacionIsies_CL
dc.ucm.doidoi.org/10.3390/ma16083037es_CL


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