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Anales de la Asociación Química Argentina
Print version ISSN 0365-0375
Abstract
ROLDAN, M. L. et al. The infrared and raman spectra of tetrachlorophosphonium (V) oxotetrachlorovanadate (V), PCL4VOCL4. An experimental and theoretical study. An. Asoc. Quím. Argent. [online]. 2004, vol.92, n.1-3, pp.53-61. ISSN 0365-0375.
Infrared and Raman spectra were obtained for tetrachlorophosphonium (V) oxotetrachlorovanadate (V), PCL4VOCL4, and a complementary quantum chemistry theoretical study was made for both ions. The molecular structures of the PCL4+ and VOCL4- ionswere optimised by means of ab-initio and Density Functional Theory, using different basis sets. Such structures present the expected Td symmetry for PCL4+ and C4ν symmetry for VOCL4-. The wavenumbers corresponding to the normal modes of vibration were calculated and used to confirm the spectral band assignments. The harmonic force constants given by theory were scaled to reproduce adequately the experimental wavenumbers.
