Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Robles, Norma Lis | - |
| dc.creator | Cutin, Edgardo Hugo | - |
| dc.creator | Alvarez, Rosa Maria Susana | - |
| dc.creator | Oberhammer, Heinz | - |
| dc.date | 2018-08-07T20:18:39Z | - |
| dc.date | 2018-08-07T20:18:39Z | - |
| dc.date | 2008-11 | - |
| dc.date | 2018-08-06T14:10:52Z | - |
| dc.date.accessioned | 2019-04-29T15:51:48Z | - |
| dc.date.available | 2019-04-29T15:51:48Z | - |
| dc.date.issued | 2008-11 | - |
| dc.identifier | Robles, Norma Lis; Cutin, Edgardo Hugo; Alvarez, Rosa Maria Susana; Oberhammer, Heinz; Structure and conformations of N-(chloroformyl) iminosulfur dichloride, ClC(O)=NSCl2; Elsevier Science; Journal of Molecular Structure; 891; 1-3; 11-2008; 40-44 | - |
| dc.identifier | 0022-2860 | - |
| dc.identifier | http://hdl.handle.net/11336/54509 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/304031 | - |
| dc.description | Vibrational spectra [FT IR (gas and liquid); FT Raman (liquid)] and quantum chemical calculations at different levels of theory (HF, B3LYP and MP2 using 6-31G(d), 6-311 + G(2df) and cc-pVTZ base sets) demonstrate that N-(chloroformyl) iminosulfur dichloride (ClC(O)NSCl2) is present in the fluid phases as a mixture of syn–syn and syn–anti forms (syn orientation of the CN bond with respect to the ClSCl bisector; syn or anti orientation of the carbonyl group with respect to the NS bond). From the relative IR intensities of the CO stretching bands the contribution of the syn-anti form is calculated to be 6(2)% in the gas, corresponding to a Gibbs free energy difference ΔG° = G°syn–anti − G°syn–syn = 1.6(3) kcal/mol. This value is reproduced very well by quantum chemical calculations which include electron correlation effects (ΔG° = 1.59–1.91 kcal/mol). The HF approximation overestimates this energy difference (ΔG° = 4.45 kcal/mol). On the basis of theoretical calculations and reported data for other iminosulfur dichlorides, a complete assignment of the fundamental modes for ClC(O)NSCl2 is proposed. | - |
| dc.description | Fil: Robles, Norma Lis. 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: Cutin, Edgardo Hugo. 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: Alvarez, Rosa Maria Susana. 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: Oberhammer, Heinz. Universität Tübingen; Alemania | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Elsevier Science | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.molstruc.2008.02.036 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286008001543 | - |
| 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 | COMPUTATIONAL CHEMISTRY | - |
| dc.subject | CONFORMATIONAL PROPERTIES | - |
| dc.subject | N-(CHLOROFORMYL) IMINOSULFUR DICHLORIDE | - |
| dc.subject | VIBRATIONAL SPECTRA | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Structure and conformations of N-(chloroformyl) iminosulfur dichloride, ClC(O)=NSCl2 | - |
| 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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