THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))

The interaction between the [(μ-L)3(L')3] cluster (L = CO, SO2, CNH; L = PH3, CNH) and a series of fragments X (Tl+, Hg(0), AuPH3+, CuPH3+ and AgPH3+) was studied using ab initio methodology. The calculations suggest that the complexes formed are stable. We have studied these complexes...

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Autores principales: MENDIZABAL,FERNANDO, DONOSO,DANIELA, SALATAR,RICHARD
Lenguaje:English
Publicado: Sociedad Chilena de Química 2013
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Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000100014
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spelling oai:scielo:S0717-970720130001000142014-09-09THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))MENDIZABAL,FERNANDODONOSO,DANIELASALATAR,RICHARD Platinum clusters metallic interactions reactivity The interaction between the [(μ-L)3(L')3] cluster (L = CO, SO2, CNH; L = PH3, CNH) and a series of fragments X (Tl+, Hg(0), AuPH3+, CuPH3+ and AgPH3+) was studied using ab initio methodology. The calculations suggest that the complexes formed are stable. We have studied these complexes at the HF, MP2, B3LYP and PBE levels of theory. The magnitude of the interaction energies and -MPH3+ distances indicate a substantial covalent character of the bond. On the other hand, in [(μ-L)3(L")3]-X (Tl+ and Hg) the energy magnitudes are in the order of metallophilic interaction, which indicates that the dispersion and ionic terms are found as the main contribution to stability. These results have been confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the [(μ-L)3(L")3] clusters were used to explore possible sites that may play a role in chemical reactivity.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.1 20132013-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000100014en10.4067/S0717-97072013000100014
institution Scielo Chile
collection Scielo Chile
language English
topic Platinum clusters
metallic interactions
reactivity
spellingShingle Platinum clusters
metallic interactions
reactivity
MENDIZABAL,FERNANDO
DONOSO,DANIELA
SALATAR,RICHARD
THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
description The interaction between the [(μ-L)3(L')3] cluster (L = CO, SO2, CNH; L = PH3, CNH) and a series of fragments X (Tl+, Hg(0), AuPH3+, CuPH3+ and AgPH3+) was studied using ab initio methodology. The calculations suggest that the complexes formed are stable. We have studied these complexes at the HF, MP2, B3LYP and PBE levels of theory. The magnitude of the interaction energies and -MPH3+ distances indicate a substantial covalent character of the bond. On the other hand, in [(μ-L)3(L")3]-X (Tl+ and Hg) the energy magnitudes are in the order of metallophilic interaction, which indicates that the dispersion and ionic terms are found as the main contribution to stability. These results have been confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the [(μ-L)3(L")3] clusters were used to explore possible sites that may play a role in chemical reactivity.
author MENDIZABAL,FERNANDO
DONOSO,DANIELA
SALATAR,RICHARD
author_facet MENDIZABAL,FERNANDO
DONOSO,DANIELA
SALATAR,RICHARD
author_sort MENDIZABAL,FERNANDO
title THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
title_short THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
title_full THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
title_fullStr THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
title_full_unstemmed THEORETICAL STUDY OF COMPLEXES OF THE TYPE [Pt3(M-L)3(L')3J-X (L=CO,SO2,CNH; L'=PH3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
title_sort theoretical study of complexes of the type [pt3(m-l)3(l')3j-x (l=co,so2,cnh; l'=ph3,cnh; x=tl+, hg0, mph3+ (m = cu, au, ag))
publisher Sociedad Chilena de Química
publishDate 2013
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000100014
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