| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389876 | Chemical Physics Letters | 2006 | 7 Pages |
Abstract
The activation of propane (R-H) by a metallocene-like complex, leading to a product where new Rh-carbon and Rh-hydrogen bonds are formed (normal and iso structures), was investigated using DFT and Post-HF quantum chemical methods up to the MP4(SDTQ) and CCSD levels, with the PBE functional found suitable for the calculation of structural parameters and thermal quantities.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Eder S. Xavier, Willian R. Rocha, Wagner B. De Almeida,