FAIR data for Acid Catalyzed Furanochromane Formation â Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? Uncatalyzed, trans stereochemistry
DOI: 10.14469/hpc/3984 Metadata
Created: 2018-03-29 06:45
Last modified: 2018-05-23 19:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3943 | FAIR Data: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes , a reaction at the oxonium-Prins vs. ortho-quinone methide cycloaddition mechanistic nexus |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3980 | HDA-2+4 mechanism, TS, trans, p=NO2 -1012.582253 |
| 10.14469/hpc/4276 | HDA-2+4 mechanism,TS, trans, p=Me IRC |
| 10.14469/hpc/3982 | HDA-2+4 mechanism, Reactant, trans, p=NO2 -1012.616261 |
| 10.14469/hpc/4057 | HDA-2+4 mechanism, TS, trans, p=NH2. IRC |
| 10.14469/hpc/3951 | HDA-2+4 mechanism, TS, cis p=H, -807.971006, +5.57 |
| 10.14469/hpc/3948 | HDA-2+4 mechanism, TS, trans, p=H -807.979781 21.22 |
| 10.14469/hpc/3953 | HDA-2+4 mechanism, TS, trans, p=CN -900.270442, 21.3 |
| 10.14469/hpc/3949 | HDA-2+4 mechanism, Reactant, p=H -808.013592 |
| 10.14469/hpc/3954 | HDA-2+4 mechanism, Reactant, p=OMe -922.564764 |
| 10.14469/hpc/3956 | HDA-2+4 mechanism, TS, trans, p=OMe -922.535533 18.34 |
| 10.14469/hpc/3947 | HDA-2+4 mechanism, TS, trans, p=NH2 -863.366058 15.01 |
| 10.14469/hpc/3955 | HDA-2+4 mechanism, Reactant, p=Cl -1267.651411 |
| 10.14469/hpc/3946 | HDA-2+4 mechanism, Reactant, trans, p=NH2 -863.389984 |
| 10.14469/hpc/3952 | HDA-2+4 mechanism, Reactant, p=CN -900.304397 |
| 10.14469/hpc/3957 | HDA-2+4 mechanism, TS, trans, p=Cl -1267.621910 = 18.51 |
| 10.14469/hpc/2697 | HDA-2+4 mechanism, TS, trans, p=H, IRC |
| 10.14469/hpc/4154 | HDA-2+4 mechanism, Reactant, p=Me -847.328552 |