NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
作者： AMIR LASHGARI , SHAHRIAR GHAMAMI , UILLERMO SALGADO-MORAN , RODRIGO RAMIREZ-TAGLE , LORENA GERLI - CANDIA
DOI: 10.4067/S0717-97072016000100015
关键词:
摘要: Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl 3 (SCN)]) and trichlorocyanophosphate (PTCCP; (CN)]) were synthesized from the reaction of KSCN KCN, respectively, with PCl . The chemical formulas compositions these compounds determined by elemental analysis spectroscopic methods, such as phosphorus-31 nuclear magnetic resonance (NMR) spectroscopy ( 31 P-NMR), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) mass spectrophotometry. All theoretical calculations determinations properties performed part Amsterdam Density Functional (ADF) program. Excitation energies assessed using time-dependent perturbation density functional theory (TD-DFT). In addition, molecular geometry was optimized frequencies excitation calculated standard Slater-type orbital (STO) basis sets triple-zeta quality double plus polarization functions (TZ2P) for all atoms. assignment principal transitions total densities state (TDOS) GaussSum 2.2
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