%0 Journal Article %1 mendizabal2011theoretical %A Mendizabal, F. %A Donoso, D. %A Burgos, D. %D 2011 %I 2011 Elsevier B. V. %J Chemical Physics Letters %K approximation, chemistry, cluster complexes, dqcauchile electrophilicity hydride, index, molecules, systems, units %N 4-6 %P 374-378 %R 10.1016/j.cplett.2011.08.068 %T Theoretical Study of the Protonation of Pt-3(Mu-L)(3)(L ')(3) (L = Co, So2, Cnh; L ' = Ph3, Cnh) %U /brokenurl#<Go to ISI>://WOS:000295831700035 %V 514 %X 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.

@article{mendizabal2011theoretical, 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. }, added-at = {2019-12-04T03:57:35.000+0100}, author = {Mendizabal, F. and Donoso, D. and Burgos, D.}, biburl = {https://www.bibsonomy.org/bibtex/24fba159850cd2b27d969b84ac965b42f/dqcauchile}, doi = {10.1016/j.cplett.2011.08.068}, interhash = {e9c42ef7b032c2dc4b8783a1bfc12307}, intrahash = {4fba159850cd2b27d969b84ac965b42f}, issn = {0009-2614}, journal = {Chemical Physics Letters}, keywords = {approximation, chemistry, cluster complexes, dqcauchile electrophilicity hydride, index, molecules, systems, units}, number = {4-6}, pages = {374-378}, publisher = {2011 Elsevier B. V.}, timestamp = {2019-12-04T04:29:21.000+0100}, title = {Theoretical Study of the Protonation of [Pt-3(Mu-L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh)}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000295831700035}, volume = 514, year = 2011 }