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: Article

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

Huella dactilar

Phosphorus Compounds
Excitation energy
Discrete Fourier transforms
Phosphorus
Potassium
Ultraviolet visible spectroscopy
Spectrophotometry
Chemical analysis
Nuclear magnetic resonance spectroscopy
Density functional theory
Nuclear magnetic resonance
Polarization
Atoms
Geometry

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Lashgari, Amir ; Ghamami, Shahriar ; Salgado-Moran, Guillermo ; Ramirez-Tagle, Rodrigo ; Gerli-Candia, Lorena. / New phosphorus compounds K[PCL3(X)] (X= SCN, CN) : Preparation and DFT and spectroscopic studies. En: Journal of the Chilean Chemical Society. 2016 ; Vol. 61, N.º 1. pp. 2821-2827.
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abstract = "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.",
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Lashgari, A, Ghamami, S, Salgado-Moran, G, Ramirez-Tagle, R & Gerli-Candia, L 2016, 'New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies', Journal of the Chilean Chemical Society, vol. 61, n.º 1, pp. 2821-2827. https://doi.org/10.4067/S0717-97072016000100015

New phosphorus compounds K[PCL3(X)] (X= SCN, CN) : Preparation and DFT and spectroscopic studies. / Lashgari, Amir; Ghamami, Shahriar; Salgado-Moran, Guillermo; Ramirez-Tagle, Rodrigo; Gerli-Candia, Lorena.

En: Journal of the Chilean Chemical Society, Vol. 61, N.º 1, 2016, p. 2821-2827.

Resultado de la investigación: Article

TY - JOUR

T1 - New phosphorus compounds K[PCL3(X)] (X= SCN, CN)

T2 - Preparation and DFT and spectroscopic studies

AU - Lashgari, Amir

AU - Ghamami, Shahriar

AU - Salgado-Moran, Guillermo

AU - Ramirez-Tagle, Rodrigo

AU - Gerli-Candia, Lorena

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

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KW - Phosphorus compound

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M3 - Article

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