A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2

dc.creatorFernández, Lis E.
dc.creatorVaretti, Eduardo Lelio
dc.date2007
dc.date2021-06-11T15:41:59Z
dc.date.accessioned2023-07-15T02:02:41Z
dc.date.available2023-07-15T02:02:41Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/120125
dc.identifierissn:1865-7117
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7460550
dc.descriptionForce fields and vibrational frequencies were calculated for the molecules SOX2 and SeOX2, with X = F, Cl, Br, using DFT techniques. The previously available experimental data and assignments for the six molecules were confirmed by the theoretical results. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A comparison of the obtained internal force constants is made with results reported by other authors for the studied species.
dc.descriptionPublicado on line 2014.
dc.descriptionCentro de Química Inorgánica
dc.formatapplication/pdf
dc.format1491-1496
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)
dc.subjectQuímica
dc.subjectThionyl Halides
dc.subjectSelenyl Halides
dc.subjectForce Constants
dc.subjectStructure
dc.subjectDFT Calculations
dc.titleA Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
dc.typeArticulo
dc.typeArticulo


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