Experimental (FT-IR and FT-RS) and theoretical (DFT) studies of molecular structure and internal modes of [Mn(NH3)6](NO3)2.
Spectrochim Acta A Mol Biomol Spectrosc
; 77(2): 402-10, 2010 Oct 01.
Article
em En
| MEDLINE
| ID: mdl-20598627
ABSTRACT
Fourier-transform Raman and infrared spectra of [Mn(NH(3))(6)](NO(3))(2) were recorded and interpreted by comparison with respective theoretical spectra calculated using DFT method. The [Mn(NH(3))(6)](2+) cation equilibrium geometry with C(1) symmetry, harmonic vibrational frequencies, infrared and Raman scattering intensities were determined using B3LYP/LAN2LTZ+/6-311+G(d,p) level of theory. The band assignment was based on potential energy distribution (PED) of normal modes. The computations of NO(3)(-) anion frequencies were performed under assumption of D(3h) symmetry, using 6-311+G(d,p) basis set. In order do draw a comparison, additional calculations were performed separately for the [Cd(NH(3))(6)](NO(3))(2) and [Ni(NH(3))(6)](NO(3))(2). The computations were also carried out using selected modern exchange-correlation functionals. A sufficient general agreement between the theoretical and the experimental spectra has been achieved.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Análise Espectral Raman
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Espectroscopia de Infravermelho com Transformada de Fourier
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Manganês
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Nitratos
Idioma:
En
Ano de publicação:
2010
Tipo de documento:
Article