FAIR data for Acid Catalyzed Furanochromane Formation â Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry
DOI: 10.14469/hpc/3985 Metadata
Created: 2018-03-29 06:54
Last modified: 2019-01-13 09:27
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/4180 | HDA-2+4 mechanism, TS1, trans + HCl, p=Me IRC |
| 10.14469/hpc/3974 | HDA-2+4 mechanism, TS2, trans + HCl, p=H -1268.859262 =-1.50 compared to TS1 |
| 10.14469/hpc/3965 | HDA-2+4 mechanism, Reactant, trans + HCl, p=H -1268.877598 |
| 10.14469/hpc/3978 | HDA-2+4 mechanism, TS2, trans + HCl, p=NH2 -1324.244340 6.36 |
| 10.14469/hpc/3950 | HDA-2+4 mechanism, TS1, trans + HCl, p=H -1268.856872 |
| 10.14469/hpc/3967 | HDA-2+4 mechanism, Reactant, trans + HCl, p=Cl -1728.519744 |
| 10.14469/hpc/3971 | HDA-2+4 mechanism, Reactant, trans + HCl, p=NO2 -1473.481822 |
| 10.14469/hpc/3981 | HDA-2+4 mechanism, TS2, trans + HCl, p=OMe -1383.415986 |
| 10.14469/hpc/3987 | Protonation of a quinomethide by HCl, RP |
| 10.14469/hpc/4272 | HDA-2+4 mechanism,TS2, trans + HCl, p=Me IRC |
| 10.14469/hpc/4510 | HDA-2+4 mechanism, TS1, trans + HCl, p=NO2 SCF only |
| 10.14469/hpc/4511 | HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 SCF only |
| 10.14469/hpc/3962 | HDA-2+4 mechanism, TS1, trans + HCl, p=OMe -1383.416033 |
| 10.14469/hpc/3968 | HDA-2+4 mechanism, TS1, trans + HCl, p=Cl -1728.500173 |
| 10.14469/hpc/3972 | HDA-2+4 mechanism, TS1, trans + HCl, p=NO2 -1473.452751 18.24 |
| 10.14469/hpc/3983 | HDA-2+4 mechanism, TS2, trans + HCl, p=NH2, Def2-TZVPPD 1324.248958 |
| 10.14469/hpc/3966 | HDA-2+4 mechanism, Reactant, trans + HCl, p=NH2 -1324.254478 |
| 10.14469/hpc/3964 | HDA-2+4 mechanism, Reactant, trans + HCl, p=CN -1361.169493 |
| 10.14469/hpc/3969 | HDA-2+4 mechanism, Reactant, trans + HCl, p=OMe -1383.429500 |
| 10.14469/hpc/3977 | HDA-2+4 mechanism, TS2, trans + HCl, p=Cl -1728.500877, -1.17 lower than TS1 |
| 10.14469/hpc/3944 | HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 -1324.248061 |
| 10.14469/hpc/3992 | HDA-2+4 mechanism, TS2, trans + HCl, p=NO2 -1473.450183 |
| 10.14469/hpc/3996 | HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 + H2O, Def2-TZVPPD -1400.721912 |
| 10.14469/hpc/4013 | HDA-2+4 mechanism, Reactant, trans + HCl, p=H HCl form, rotated -1268.876625 |
| 10.14469/hpc/4075 | HDA-2+4 mechanism, Product, trans + HCl, p=H -1268.877904 |
| 10.14469/hpc/4088 | HDA-2+4 mechanism, Product, trans + HCl, p=NH2 -1324.254788 |
| 10.14469/hpc/4019 | HDA-2+4 mechanism, Reactant, trans + HCl, p=Cl HCl form, rotated -1728.518693 |
| 10.14469/hpc/4089 | HDA-2+4 mechanism, Product, trans + HCl, p=OMe -1383.430568 |
| 10.14469/hpc/4090 | HDA-2+4 mechanism, Product, trans + HCl, p=Cl -1728.519923 |
| 10.14469/hpc/4094 | HDA-2+4 mechanism, Product, trans + HCl, p=CN -1361.169219 |
| 10.14469/hpc/4095 | HDA-2+4 mechanism, Product, trans + HCl, p=NO2 -1473.480304 |
| 10.14469/hpc/4138 | HDA-2+4 mechanism,Product trans + HCl, p=Me -1308.194331 |
| 10.14469/hpc/4152 | HDA-2+4 mechanism, TS1, trans + HCl, p=Me -1308.176539 |
| 10.14469/hpc/4153 | HDA-2+4 mechanism, Reactant, trans + HCl, p=Me -1308.192300 |
| 10.14469/hpc/3976 | HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 IRC |
| 10.14469/hpc/3989 | HDA-2+4 mechanism, TS2, trans + HCl, p=NH2 IRC |
| 10.14469/hpc/3970 | HDA-2+4 mechanism, TS1, trans + HCl, p=H IRC |
| 10.14469/hpc/3986 | HDA-2+4 mechanism, TS2, trans + HCl, p=H IRC |
| 10.14469/hpc/4163 | HDA-2+4 mechanism, TS2, trans + HCl, p=Me -1308.176306 |
| 10.14469/hpc/3975 | HDA-2+4 mechanism, TS1, trans + HCl, p=NO2 IRC |
| 10.14469/hpc/4002 | HDA-2+4 mechanism, TS2, trans + HCl, p=NO2 IRC |
| 10.14469/hpc/4164 | HDA-2+4 mechanism, TS2, trans + HCl, p=NH2 + H2O, Def2-TZVPPD -1400.715725 |
| 10.14469/hpc/3988 | HDA-2+4 mechanism, TS1, trans + HCl, p=NH2, Def2-TZVPPD -1324.254361 |
| 10.14469/hpc/3993 | HDA-2+4 mechanism, TS2, trans + HCl, p=CN -1361.140774 |
| 10.14469/hpc/3945 | HDA-2+4 mechanism, TS1, trans + HCl, p=CN -1361.141415 |