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

Amir Lashgari, Shahriar Ghamami, Guillermo Salgado-Moran, Rodrigo Ramirez-Tagle, Lorena Gerli-Candia

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)2821-2827
Número de páginas7
PublicaciónJournal of the Chilean Chemical Society
Volumen61
N.º1
DOI
EstadoPublicada - 2016

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