Abstract
We have chosen six ML2 complexes, with a systematic variation in the ligands and metals, to investigate oxidative additions as well as reductive eliminations by using the MP2/LANL2DZ and the MP4SDTQ//MP2/LANL2DZ levels of theory. A qualitative model based on the theory of Pross and Shaik (Su, M.-D. Inorg. Chem. 1995, 34, 3829) has been used to develop an explanation for the barrier heights. Considering the geometrical effect, the substituent effect, and the nature of the metal center, the following conclusions emerge: for 14-electron ML2 complexes, a smaller L−M−L angle and a better electron-donating ligand as well as a heavier transition metal center (such as Pt) should be a potential model for the oxidative addition of saturated C−H bonds. Conversely, a linear structure and a better electron-withdrawing ligand as well as a lighter transition metal center (such as Pd) would be a good candidate for reductive coupling of C−H bonds. The results obtained are in good agreement with the available experimental...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callSimilar Papers
More From: Inorganic Chemistry
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
