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New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies

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dc.contributor.author Lashgari, A.
dc.contributor.author Ghamami, S.
dc.contributor.author Salgado-Moran, G.
dc.contributor.author Ramirez-Tagle, R.
dc.contributor.author Gerli-Candia, L.
dc.date.accessioned 2016-07-14T20:22:00Z
dc.date.available 2016-07-14T20:22:00Z
dc.date.issued 2016-03
dc.identifier.citation J. Chil. Chem. Soc. vol.61 no.1 Concepción Mar. 2016 es
dc.identifier.issn 0717-9707
dc.identifier.other http://dx.doi.org/10.4067/S0717-97072016000100015
dc.identifier.uri http://repositorio.unab.cl/xmlui/handle/ria/1066
dc.description Indexación: Scopus; Scielo es
dc.description.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. © 2016, Sociedad Chilena de Quimica. All rights reserved. es
dc.description.uri http://ref.scielo.org/gwdf9c
dc.language.iso en es
dc.publisher Sociedad Chilena de Química es
dc.subject ADF es
dc.subject DFT es
dc.subject Phosphorus compound es
dc.subject Spectroscopic studies es
dc.title New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies es
dc.type Article es

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