TS1 for trans ring fusion for reaction reported in 10.1021/acs.joc.5b01641
DOI: 10.14469/hpc/467 Metadata
Created: 2016-05-05 15:03
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation, b3lyp/def2tzvpp/scrf=(cpcm,solvent=dichloromethane) empiricaldispersion=gd3bj method. Sum of electronic and thermal Free Energies: -985.878842; Δ<sup>‡</sup> 20.0, ÎÎG<sup>‡</sup> 2.66 kcal/mol lower then for the cis ring fusion.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2014 | Computation data for Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.joc.5b01641 | Synthesis of Furo[3,2-c]benzopyrans via an Intramolecular [4 + 2] Cycloaddition Reaction of o-Quinonemethides |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C19H19FO2/c1-14(2)7-12-19(15-8-10-17(20)11-9-15)22-13-16-5-3-4-6-18(16)21/h3-11,13,19H,12H2,1-2H3/b16-13+/t19-/m1/s1 |
| inchi | InChI=1S/C19H21FO2/c1-14(2)7-12-19(15-8-10-17(20)11-9-15)22-13-16-5-3-4-6-18(16)21/h3-11,13-14,16,19H,12H2,1-2H3/t16?,19-/m1/s1 |
| inchikey | HKHHMAXKHSLHFK-NRMGUKERSA-N |
| inchikey | ADIAPQPPLNVDBP-LRTDYKAYSA-N |