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 original | English |
|---|---|
| Páginas (desde-hasta) | 2821-2827 |
| Número de páginas | 7 |
| Publicación | Journal of the Chilean Chemical Society |
| Volumen | 61 |
| N.º | 1 |
| DOI | |
| Estado | Published - 2016 |
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ASJC Scopus subject areas
- Chemistry(all)
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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.
KW - ADF
KW - DFT
KW - Phosphorus compound
KW - Spectroscopic studies
UR - http://www.scopus.com/inward/record.url?scp=84977123191&partnerID=8YFLogxK
U2 - 10.4067/S0717-97072016000100015
DO - 10.4067/S0717-97072016000100015
M3 - Article
AN - SCOPUS:84977123191
VL - 61
SP - 2821
EP - 2827
JO - Journal of the Chilean Chemical Society
JF - Journal of the Chilean Chemical Society
SN - 0717-9324
IS - 1
ER -