NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES

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 compo...

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Autores principales:	LASHGARI,AMIR, GHAMAMI,SHAHRIAR, SALGADO-MORAN,GUILLERMO, RAMIREZ-TAGLE,RODRIGO, GERLI - CANDIA,LORENA
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2016
Materias:	Phosphorus compound DFT ADF Spectroscopic Studies
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000100015
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spelling	oai:scielo:S0717-970720160001000152016-09-14NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIESLASHGARI,AMIRGHAMAMI,SHAHRIARSALGADO-MORAN,GUILLERMORAMIREZ-TAGLE,RODRIGOGERLI - CANDIA,LORENA Phosphorus compound DFT ADF Spectroscopic Studies 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.61 n.1 20162016-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000100015en10.4067/S0717-97072016000100015
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Phosphorus compound DFT ADF Spectroscopic Studies
spellingShingle	Phosphorus compound DFT ADF Spectroscopic Studies 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
description	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.
author	LASHGARI,AMIR GHAMAMI,SHAHRIAR SALGADO-MORAN,GUILLERMO RAMIREZ-TAGLE,RODRIGO GERLI - CANDIA,LORENA
author_facet	LASHGARI,AMIR GHAMAMI,SHAHRIAR SALGADO-MORAN,GUILLERMO RAMIREZ-TAGLE,RODRIGO GERLI - CANDIA,LORENA
author_sort	LASHGARI,AMIR
title	NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
title_short	NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
title_full	NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
title_fullStr	NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
title_full_unstemmed	NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
title_sort	new phosphorus compounds k[pcl3(x)] (x= scn, cn): preparation and dft and spectroscopic studies
publisher	Sociedad Chilena de Química
publishDate	2016
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000100015
work_keys_str_mv	AT lashgariamir newphosphoruscompoundskpcl3xxscncnpreparationanddftandspectroscopicstudies AT ghamamishahriar newphosphoruscompoundskpcl3xxscncnpreparationanddftandspectroscopicstudies AT salgadomoranguillermo newphosphoruscompoundskpcl3xxscncnpreparationanddftandspectroscopicstudies AT ramireztaglerodrigo newphosphoruscompoundskpcl3xxscncnpreparationanddftandspectroscopicstudies AT gerlicandialorena newphosphoruscompoundskpcl3xxscncnpreparationanddftandspectroscopicstudies
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NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES

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