How to tame an oxidant: the mysteries of âtpapâ (tetra-n-propylammonium perruthenate).
DOI: 10.14469/hpc/2921 Metadata
Created: 2017-08-18 08:18
Last modified: 2017-08-18 08:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
tpap, as it is affectionately known, is a ruthenium-based oxidant of primary alcohols to aldehydes discovered by Griffith and Ley. Whereas ruthenium tetroxide (RuO4) is a voracious oxidant[2], its radical anion countered by a tetra-propylammonium cation is considered a more moderate animal[3]. In this post, I want to try to use quantum mechanically derived energies as a pathfinder for exploring what might be going on (or a reality-check if you like). The calculations are at the (u)wB97Xd/Def2-SVP level, with a pseudopotential for Ru.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/2920 | Blog post |
| References | 10.6084/m9.figshare.105482.v1 | Gaussian Job Archive for C2H6O5Ru, TS2 |
| References | 10.6084/m9.figshare.105494.v1 | Gaussian Job Archive for C2H6O5Ru, TS1 |
| References | 10.6084/m9.figshare.105496.v1 | Gaussian Job Archive for C6H18NO5Ru(2), TS2, doublet |
| References | 10.6084/m9.figshare.105596.v1 | Gaussian Job Archive for C2H6O5Ru(3), triplet |
| References | 10.6084/m9.figshare.105597.v1 | Gaussian Job Archive for C2H6O5Ru, TS3 |
| References | 10.6084/m9.figshare.105600.v1 | Gaussian Job Archive for C6H18NO5Ru(4), TS2, quartet |
| References | 10.6084/m9.figshare.105613.v1 | Gaussian Job Archive for C6H18NO5Ru(2) |