New phosphorus compounds k[pcl3(x)] (X= SCN, CN): Preparation and dft and spectroscopic studies

• AMIR LASHGARI ^[1] ; SHAHRIAR GHAMAMI ^[1] ; GUILLERMO SALGADO-MORAN ^[2] ; RODRIGO RAMIREZ-TAGLE ^[3] ; LORENA GERLI - CANDIA ^[4]
  1. [1] Imam Khomeini International University

     Imam Khomeini International University

     Irán

     
  2. [2] Universidad Andrés Bello

     Universidad Andrés Bello

     Santiago, Chile

     
  3. [3] Universidad Bernardo O'Higgins

     Universidad Bernardo O'Higgins

     Santiago, Chile

     
  4. [4] Universidad Católica de la Santísima Concepción

     Universidad Católica de la Santísima Concepción

     Comuna de Concepción, Chile

     

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• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 61, Nº. 1, 2016, págs. 2821-2827
• Idioma: inglés
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• 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 PC^. 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.