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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Gil, Diego Mauricio | - |
| dc.creator | Tuttolomondo, María Eugenia | - |
| dc.creator | Ben Altabef, Aída | - |
| dc.date | 2017-12-12T18:04:08Z | - |
| dc.date | 2017-12-12T18:04:08Z | - |
| dc.date | 2013-12 | - |
| dc.date | 2017-12-11T19:41:14Z | - |
| dc.date.accessioned | 2019-04-29T15:45:01Z | - |
| dc.date.available | 2019-04-29T15:45:01Z | - |
| dc.date.issued | 2013-12 | - |
| dc.identifier | Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 123; 12-2013; 290-297 | - |
| dc.identifier | 0584-8539 | - |
| dc.identifier | http://hdl.handle.net/11336/30317 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/301061 | - |
| dc.description | The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spectroscopy. The experimental and calculations confirm the presence of two conformers, one with anti, gauche conformation (C1 symmetry) and another with anti, anti form (Cs symmetry). The conformational preference was studied using the total energy scheme, NBO and AIM analysis. The infrared spectra of CH3CO2CH2CCl3 are reported in the liquid and solid phases and the Raman spectrum in liquid phase. Using calculated frequencies as a guide, evidence for both C1 and Cs conformers is obtained in the IR and Raman spectra. | - |
| dc.description | Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina | - |
| dc.description | Fil: Tuttolomondo, María Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina | - |
| dc.description | Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Elsevier | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.saa.2013.12.042 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S138614251301473X | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/30317 | - |
| dc.subject | STRUCTURE | - |
| dc.subject | VIBRATIONAL PROPERTIES | - |
| dc.subject | DFT CALCULATIONS | - |
| dc.subject | 2,2,2- TRICHLOROETHYLACETATE | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3 | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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