Mostrar el registro sencillo del ítem
dc.contributor.author
Brandan, Silvia Antonia
dc.contributor.author
Socolsky, Cecilia
dc.contributor.author
Roldán, M.
dc.contributor.author
Ben Altabef, Aida
dc.date.available
2020-03-12T16:04:13Z
dc.date.issued
2008-03
dc.identifier.citation
Brandan, Silvia Antonia; Socolsky, Cecilia; Roldán, M.; Ben Altabef, Aida; DFT calculation of the chromyl nitrate, CrO2(NO3)2. The molecular force field; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 69; 3; 3-2008; 1027-1043
dc.identifier.issn
1386-1425
dc.identifier.uri
http://hdl.handle.net/11336/99275
dc.description.abstract
We have carried out a structural and vibrational theoretical study for chromyl nitrate. The density functional theory has been used to study its structure and vibrational properties. The geometries were fully optimised at the B3LYP/Lanl2DZ, B3LYP/6-31G* and B3LYP/6-311++G levels of theory and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for chromyl nitrate are consistent with the experimental IR and Raman spectra in the solid and liquid phases. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by nitrate groups of this compound as monodentate and bidentate. We have also made the assignment of all the observed bands in the vibrational spectra for chromyl nitrate. The nature of the Cr-O and Cr ← O bonds in the compound were quantitatively investigated by means of Natural Bond Order (NBO) analysis. The topological properties of electronic charge density are analysed employing Bader's Atoms in Molecules theory (AIM). © 2007 Elsevier B.V. All rights reserved.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COORDINATION BIDENTATE
dc.subject
COORDINATION MONODENTATE
dc.subject
CRO2(NO3)2
dc.subject
DFT
dc.subject
FORCE FIELD
dc.subject
MOLECULAR GEOMETRY
dc.subject
THEORETICAL STUDY
dc.subject
VIBRATIONAL SPECTRA
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
DFT calculation of the chromyl nitrate, CrO2(NO3)2. The molecular force field
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-03-11T18:28:31Z
dc.journal.volume
69
dc.journal.number
3
dc.journal.pagination
1027-1043
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
dc.description.fil
Fil: Socolsky, Cecilia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. 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
Fil: Roldán, M.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
dc.description.fil
Fil: Ben Altabef, Aida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. 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.journal.title
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.saa.2007.06.020
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142507003241?via%3Dihub
Archivos asociados