2013 |
Mendizabal, F; Donoso, D; Salazar, R Theoretical Study of Complexes of the Type [Pt-3(M-L)(3)(L ')(3)]-X (L=Co,So2,Cnh; L '=Ph3,Cnh; X=Tl+, Hg-0, Mph3+ (M = Cu, Au, Ag)) Artículo de revista Journal of the Chilean Chemical Society, 58 (1), pp. 1562-1570, 2013, ISSN: 0717-9707. Resumen | Enlaces | BibTeX | Etiquetas: approximation, chemical-reactivity, chemistry cluster clusters, complexes, crystal-structure, electronegativity, electrophilicity index, interactions, metallic platinum pseudopotentials, reactivity, units @article{RN142, title = {Theoretical Study of Complexes of the Type [Pt-3(M-L)(3)(L ')(3)]-X (L=Co,So2,Cnh; L '=Ph3,Cnh; X=Tl+, Hg-0, Mph3+ (M = Cu, Au, Ag))}, author = { F. Mendizabal and D. Donoso and R. Salazar}, url = {/brokenurl#<Go to ISI>://WOS:000331236900014}, issn = {0717-9707}, year = {2013}, date = {2013-01-01}, journal = {Journal of the Chilean Chemical Society}, volume = {58}, number = {1}, pages = {1562-1570}, abstract = {The interaction between the [Pt-3(mu-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 Pt-3-MPH3+ distances indicate a substantial covalent character of the bond. On the other hand, in [Pt-3(mu-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 [Pt-3(mu-L)(3)(L')(3)] clusters were used to explore possible sites that may play a role in chemical reactivity.}, keywords = {approximation, chemical-reactivity, chemistry cluster clusters, complexes, crystal-structure, electronegativity, electrophilicity index, interactions, metallic platinum pseudopotentials, reactivity, units}, pubstate = {published}, tppubtype = {article} } The interaction between the [Pt-3(mu-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 Pt-3-MPH3+ distances indicate a substantial covalent character of the bond. On the other hand, in [Pt-3(mu-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 [Pt-3(mu-L)(3)(L')(3)] clusters were used to explore possible sites that may play a role in chemical reactivity. |
2011 |
Mendizabal, F; Donoso, D; Burgos, D Theoretical Study of the Protonation of [Pt-3(Mu-L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh) Artículo de revista Chemical Physics Letters, 514 (4-6), pp. 374-378, 2011, ISSN: 0009-2614. Resumen | Enlaces | BibTeX | Etiquetas: approximation, chemistry, cluster complexes, electrophilicity hydride, index, molecules, systems, units @article{mendizabal2011theoretical, title = {Theoretical Study of the Protonation of [Pt-3(Mu-L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh)}, author = { F. Mendizabal and D. Donoso and D. Burgos}, url = {/brokenurl#<Go to ISI>://WOS:000295831700035}, doi = {10.1016/j.cplett.2011.08.068}, issn = {0009-2614}, year = {2011}, date = {2011-01-01}, journal = {Chemical Physics Letters}, volume = {514}, number = {4-6}, pages = {374-378}, publisher = {2011 Elsevier B. V.}, abstract = {Ab initio calculations suggest that a series of clusters of the [Pt-3(mu-L)(3)(L')(3)(mu(3)-H](+) type (L = CO, SO2, CNH; L' = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. The magnitude of the interaction energies and distances indicates a substantial covalent character of the Pt-3-H bond, confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the unprotonated clusters were used to explore possible sites where chemical reactivity may play a role.}, keywords = {approximation, chemistry, cluster complexes, electrophilicity hydride, index, molecules, systems, units}, pubstate = {published}, tppubtype = {article} } Ab initio calculations suggest that a series of clusters of the [Pt-3(mu-L)(3)(L')(3)(mu(3)-H](+) type (L = CO, SO2, CNH; L' = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. The magnitude of the interaction energies and distances indicates a substantial covalent character of the Pt-3-H bond, confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the unprotonated clusters were used to explore possible sites where chemical reactivity may play a role. |
2013 |
Theoretical Study of Complexes of the Type [Pt-3(M-L)(3)(L ')(3)]-X (L=Co,So2,Cnh; L '=Ph3,Cnh; X=Tl+, Hg-0, Mph3+ (M = Cu, Au, Ag)) Artículo de revista Journal of the Chilean Chemical Society, 58 (1), pp. 1562-1570, 2013, ISSN: 0717-9707. |
2011 |
Theoretical Study of the Protonation of [Pt-3(Mu-L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh) Artículo de revista Chemical Physics Letters, 514 (4-6), pp. 374-378, 2011, ISSN: 0009-2614. |