TS1 for cis ring fusion for reaction reported in 10.1021/acs.joc.5b01641
DOI: 10.14469/hpc/468 Metadata
Created: 2016-05-05 15:05
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: -985.874609, ΔG<sup>‡</sup> 22.6 kcal/mol.
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | 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 |