## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__‐ and __para__‐substitu
Substituent Effects on the Bond-Dissociation Energies of Cationic Arene−Transition-Metal Complexes
✍ Scribed by Katrin Schroeter; Ralf Wesendrup; Helmut Schwarz
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 508 KB
- Volume
- 1998
- Category
- Article
- ISSN
- 1434-193X
No coin nor oath required. For personal study only.
✦ Synopsis
The bond-dissociation energies (BDEs) of more than twenty areneϪM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating substituents, like alkyl or amino groups, increase the areneϪmetal BDE whereas electron-withdrawing substi-
📜 SIMILAR VOLUMES
## Abstract Sequential addition of CO molecules to cationic aryl–hydrido Rh^III^ complexes of phosphine‐based (PCP) pincer ligands was found to lead first to CH reductive elimination and then to CH oxidative addition, thereby demonstrating a dual role of CO. DFT calculations indicate that the oxi
## Abstract Reactions of isopropyl and of undecyl radicals with __meta‐__ and __para__‐substituted toluenes are reported. The results demonstrate that the reactivities of toluenes are due to both benzyl‐H abstraction and addition of the alkyl radicals to the aromatic ring. Relative reactivities yie
Transition metal–polyalanine complexes were analyzed in a high‐capacity quadrupole ion trap after electrospray ionization. Polyalanines have no polar amino acid side chains to coordinate metal ions, thus allowing the effects metal ion interaction with the peptide backbone to be explored. Positive mo