Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.
DOI: 10.14469/hpc/4713 Metadata
Created: 2018-09-20 11:08
Last modified: 2018-09-20 11:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4706 | Fluoridation, TS using S -1889.717615 |
| 10.14469/hpc/4707 | Fluoridation, TS using S NICS(0) and NICS(1) =- 8.8509 |
| 10.14469/hpc/4708 | Fluoridation, TS using O Def2-TZVPPD freq -1566.928179 |
| 10.14469/hpc/4710 | Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0 IRC |
| 10.14469/hpc/4714 | Fluoridation, reactant using O Reactant NBO wiberg |
| 10.14469/hpc/4705 | Fluoridation, reactant using O 6-311_G(d,p) -1566.777270 |
| 10.14469/hpc/4715 | Fluoridation, reactant using S 6-311_G(d,p) -1889.754050 |