New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies

Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl3(SCN)]) and potassium trichlorocyanophosphate (III) (PTCCP; K[PCl3(CN)]) were synthesized from the reaction of KSCN and KCN, respectively, with PCl3. The chemical formulas and compositions of these compounds were determined by elemental analysis and spectroscopic methods, such as phosphorus-31 nuclear magnetic resonance (NMR) spectroscopy (31P-NMR), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy and mass spectrophotometry. All of the theoretical calculations and determinations of the properties of these compounds were performed as part of the Amsterdam Density Functional (ADF) program. Excitation energies were assessed using time-dependent perturbation density functional theory (TD-DFT). In addition, the molecular geometry was optimized and the frequencies and excitation energies were calculated using standard Slater-type orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all of the atoms. The assignment of the principal transitions and total densities of state (TDOS) for orbital analysis were performed using the GaussSum 2.2 program. © 2016, Sociedad Chilena de Quimica. All rights reserved.

Notas

Indexación: Scopus; Scielo

Palabras clave

ADF, DFT, Phosphorus compound, Spectroscopic studies

Citación

J. Chil. Chem. Soc. vol.61 no.1 Concepción Mar. 2016

URI

http://repositorio.unab.cl/xmlui/handle/ria/1066

Colecciones

FCE - Artículos de Revista

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