Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Gil, Diego Mauricio | - |
| dc.creator | Tuttolomondo, María Eugenia | - |
| dc.creator | Blomeyer, Sebastian | - |
| dc.creator | Reuter, Christian G. | - |
| dc.creator | Mitzel, Norbert W. | - |
| dc.creator | Ben Altabef, Aída | - |
| dc.date | 2018-04-23T22:12:32Z | - |
| dc.date | 2018-04-23T22:12:32Z | - |
| dc.date | 2016-02 | - |
| dc.date | 2018-04-23T19:55:40Z | - |
| dc.date.accessioned | 2019-04-29T15:29:08Z | - |
| dc.date.available | 2019-04-29T15:29:08Z | - |
| dc.date.issued | 2018-04-23T22:12:32Z | - |
| dc.date.issued | 2018-04-23T22:12:32Z | - |
| dc.date.issued | 2016-02 | - |
| dc.date.issued | 2018-04-23T19:55:40Z | - |
| dc.identifier | Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Blomeyer, Sebastian; Reuter, Christian G.; Mitzel, Norbert W. ; et al.; Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 1; 2-2016; 393-402 | - |
| dc.identifier | 1463-9076 | - |
| dc.identifier | http://hdl.handle.net/11336/43194 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/294995 | - |
| dc.description | The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-chemical calculations at the MP2 and DFT levels of theory. Further experimental measurements such as UV-visible, IR and Raman spectroscopy were complemented with the corresponding theoretical studies. All experimental results and calculations confirm the presence of two conformers namely anti?gauche (C1 symmetry) and anti?anti (Cs symmetry). The conformational preference was rationalised by NBO and AIM analyses. Molecular properties such as ionisation potential, electronegativity, chemical potential, chemical hardness and softness were deduced from HOMO?LUMO analyses. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum. A detailed interpretation of the infrared and Raman spectra of the title compound are reported. Using calculated frequencies as a guide, IR and Raman spectra also provide evidence for the presence of both C1 and Cs conformers. | - |
| 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: Blomeyer, Sebastian. Universitat Bielefeld; Alemania | - |
| dc.description | Fil: Reuter, Christian G.. Universitat Bielefeld; Alemania | - |
| dc.description | Fil: Mitzel, Norbert W.. Universitat Bielefeld; Alemania | - |
| 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 | Royal Society of Chemistry | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c5cp05295e | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP05295E | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | 2,2,2-TRICHLOROETHYLCHLOROFORMATE | - |
| dc.subject | DFT CALCULATIONS | - |
| dc.subject | GAS PHASE STRUCTURE | - |
| dc.subject | IR AND RAMAN SPECTROSCOPY | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations | - |
| 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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