Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Brandan, Silvia Antonia | - |
| dc.creator | Socolsky, Cecilia | - |
| dc.creator | Ben Altabef, Aída | - |
| dc.date | 2018-07-28T00:28:55Z | - |
| dc.date | 2018-07-28T00:28:55Z | - |
| dc.date | 2009-03 | - |
| dc.date | 2018-07-23T13:55:08Z | - |
| dc.date.accessioned | 2019-04-29T15:26:17Z | - |
| dc.date.available | 2019-04-29T15:26:17Z | - |
| dc.date.issued | 2018-07-28T00:28:55Z | - |
| dc.date.issued | 2018-07-28T00:28:55Z | - |
| dc.date.issued | 2009-03 | - |
| dc.date.issued | 2018-07-23T13:55:08Z | - |
| dc.identifier | Brandan, Silvia Antonia; Socolsky, Cecilia; Ben Altabef, Aída; DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3; Wiley VCH Verlag; Zeitschrift Fur Anorganische Und Allgemeine Chemie; 635; 3; 3-2009; 582-592 | - |
| dc.identifier | 0044-2313 | - |
| dc.identifier | http://hdl.handle.net/11336/53374 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/294173 | - |
| dc.description | A structural and vibrational theoretical study for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G *, B3LYP/6-311G *, and B3LYP/6-311 + G * levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V-O and V←O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM). | - |
| dc.description | Fil: Brandan, Silvia Antonia. 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: Socolsky, Cecilia. 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 - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Wiley VCH Verlag | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/zaac.200801244 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.200801244 | - |
| 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.source.uri | http://hdl.handle.net/11336/53374 | - |
| dc.subject | AB INITIO CALCULATIONS | - |
| dc.subject | COORDINATION MODES | - |
| dc.subject | DENSITY FUNCTIONAL CALCULATIONS | - |
| dc.subject | VANADIUM | - |
| dc.subject | VIBRATIONAL SPECTROSCOPY | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3 | - |
| 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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