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. |
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. |