Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D
DOI: 10.14469/hpc/1919 Metadata
Created: 2016-11-20 07:43
Last modified: 2022-01-19 12:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrew White Co-author: D. Christopher Braddock Co-author: James Clarke Co-author: Karl Bonney Co-author: Muhammad Yaqoob Co-author: Savade Solanki
Description
Gaussian 09 Rev D.01 and E.01 calculations.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1116 | Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/1312 | 6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD, reactant freq |
| 10.14469/hpc/1235 | oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant |
| 10.14469/hpc/1231 | 12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face freq |
| 10.14469/hpc/1229 | oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant |
| 10.14469/hpc/1193 | 9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face, reactant freq |
| 10.14469/hpc/1204 | 12...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent reactant |
| 10.14469/hpc/1216 | oxonium cation 12...(-) OMe x-ray conformation methanol TS Def2-TZVPPD, reactant |
| 10.14469/hpc/658 | 9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face |
| 10.14469/hpc/715 | 6: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face |
| 10.14469/hpc/639 | 12-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD |
| 10.14469/hpc/681 | 9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation |
| 10.14469/hpc/641 | 6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD |
| 10.14469/hpc/538 | 12...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent |
| 10.14469/hpc/480 | 9...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent |
| 10.14469/hpc/679 | 12-epoxide product freq |
| 10.14469/hpc/628 | concerted opening of protonated epoxide cation by methanol TS C...O formation |
| 10.14469/hpc/629 | Concerted opening of protonated epoxide cation by methanol TS C...O formation iso |
| 10.14469/hpc/655 | epoxide cation by methanol, product oxonium cation as resting state, MeOH in 9 |
| 10.14469/hpc/680 | 12 reactant ...HOMe x-ray conformation methanol Def2-TZVPPD freq |
| 10.14469/hpc/653 | 12R-B calculated NBO analysis. X-ray conformation, methanol, Def2-TZVPPD BF4 ion pair on top face. |