INQUINOA   21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
Autor/es:
S. A. BRANDÁN; C. SOCOLSKY; A. BEN ALTABEF
Revista:
ZAAC
Editorial:
Wiley-VCH Verlag GmbH & Co. KGaA
Referencias:
Lugar: Weinheim; Año: 2009 vol. 635 p. 582 - 592
ISSN:
1521-3749
Resumen:
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-
311G* 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 VO and VO 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 Baders
Atoms in Molecules theory (AIM).
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 VO and VO 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 Baders
Atoms in Molecules theory (AIM).
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 Baders
Atoms in Molecules theory (AIM).