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dc.creatorCruz Ortiz, Andres Felipe-
dc.creatorSanchez López, Alberto-
dc.creatorGarcía Ríos, Alejandro-
dc.creatorCuenú Cabezas, Fernando-
dc.creatorRozo Correa, Ciro Eduardo-
dc.date2018-06-04T17:25:49Z-
dc.date2018-06-04T17:25:49Z-
dc.date2015-06-15-
dc.date2018-04-26T17:53:47Z-
dc.date.accessioned2019-04-29T15:52:37Z-
dc.date.available2019-04-29T15:52:37Z-
dc.date.issued2015-06-15-
dc.identifierCruz Ortiz, Andres Felipe; Sanchez López, Alberto; García Ríos, Alejandro; Cuenú Cabezas, Fernando; Rozo Correa, Ciro Eduardo; Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one; Elsevier Science; Journal of Molecular Structure; 1098; 15-6-2015; 216-228-
dc.identifier0022-2860-
dc.identifierhttp://hdl.handle.net/11336/47155-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/304379-
dc.description(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.-
dc.descriptionFil: Cruz Ortiz, Andres Felipe. Universidad del Quindio; Colombia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina-
dc.descriptionFil: Sanchez López, Alberto. Universidad del Quindio; Colombia-
dc.descriptionFil: García Ríos, Alejandro. Universidad del Quindio; Colombia-
dc.descriptionFil: Cuenú Cabezas, Fernando. Universidad del Quindio; Colombia-
dc.descriptionFil: Rozo Correa, Ciro Eduardo. Universidad Santo Tomas; Colombia-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherElsevier Science-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286015300363-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2015.06.009-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectAB INITIO-
dc.subjectDFT-
dc.subjectFT-IR-
dc.subjectNMR-
dc.subjectAMINOCHALCONE-
dc.subjectOtras Ciencias Químicas-
dc.subjectCiencias Químicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleExperimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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