Mechanistic templates computed for the Grubbs alkene-metathesis reaction.
DOI: 10.14469/hpc/13796 Metadata
Created: 2024-02-10 19:34
Last modified: 2024-02-22 06:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| grubbs.svg | 66KB | image/svg+xml | Mechanism |
| grubbs.svg | 67KB | image/svg+xml | Mechanism V2 |
| index.html | 399 | text/html | Root document V1 |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13802 | Grubbs catalyst Def2-TZVPPD isomer ready for alkene insertion G = -1740.425903 |
| 10.14469/hpc/13786 | Grubbs catalyst Def2-TZVPPD, G = -1740.432369 |
| 10.14469/hpc/13823 | Grubbs catalyst Def2-TZVPPD Ru dimethyl-cyclobutane intermediate, G= -1897.451361 |
| 10.14469/hpc/13803 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461 IRC |
| 10.14469/hpc/13827 | Grubbs catalyst Def2-TZVPPD Ru TS, PR-P-AX2Eq G = -1740.417252 IRC |
| 10.14469/hpc/13836 | Grubbs catalyst Def2-TZVPPD, Carbene rotation G = -1740.431640 IRC => Cl and P transposed G = -1740.432385 |
| 10.14469/hpc/13833 | Grubbs catalyst Def2-TZVPPD Ru metallocyclobutane Cl and P transposed ==> G =-1818.944080 (-1818.939388 ) |
| 10.14469/hpc/13824 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461 IRC ==> TS Alkene complex formation -1818.920826 => IRC |
| 10.14469/hpc/13856 | Grubbs catalyst Def2-TZVPPD TS all the way from alkene to metallacyclobutane, G = -1818.911028 IRC |
| 10.14469/hpc/13831 | Grubbs catalyst Def2-TZVPPD, TS for carbene rotation G = -1740.431640 |
| 10.14469/hpc/13797 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate |
| 10.14469/hpc/13801 | Grubbs catalyst Def2-TZVPPD isomer ready for alkene insertion, G = -1740.426092, DG = 3.9 |
| 10.14469/hpc/13857 | Grubbs catalyst Def2-TZVPPD TS Alkene complex formation, G = -1818.910718 IRC |
| 10.14469/hpc/13866 | Grubbs, 2nd pseudorotationGrubbs, 2nd pseudorotation, G = -1818.921169 IRC ==> G = -1818.920832 |
| 10.14469/hpc/13820 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461 IRC ==> TS Alkene complex formation -1818.920826 |
| 10.14469/hpc/13798 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461 |
| 10.14469/hpc/13835 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> IRC ==> Alkene complex P and Cl transposed, G = -1818.939558 (G = -1818.930352) |
| 10.14469/hpc/13853 | Grubbs catalyst Def2-TZVPPD TS Alkene complex formation, G = -1818.910718 |
| 10.14469/hpc/13814 | Grubbs catalyst Def2-TZVPPD alkene dissociation TS, G = -1818.921073, DG = 9.0 |
| 10.14469/hpc/13817 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate, G = -1818.939388 ==> C2v -1818.937636 (1 -ve) |
| 10.14469/hpc/13829 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461, DG = 6.9 Cl and P transposed ==> TS G = -1818.93450, D = 5.8 |
| 10.14469/hpc/13851 | Grubbs catalyst Def2-TZVPPD TS Alkene complex formation -1818.920826 ==> Carbene rotated G = -1818.911028 |
| 10.14469/hpc/13826 | Grubbs catalyst Def2-TZVPPD Ru TS, PR-P-AX2Eq G = -1740.417252 |
| 10.14469/hpc/13818 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461 IRC ==> Alkene complex G = -1818.930352 |
| 10.14469/hpc/13832 | Grubbs catalyst Def2-TZVPPD, TS for carbene rotation G = -1740.431640 IRC |
| 10.14469/hpc/13828 | Grubbs catalyst Def2-TZVPPD, carbene rotated, G =-1740.440700 + ethene = -1,818.943683 |
| 10.14469/hpc/13837 | Grubbs catalyst Def2-TZVPPD Ru metallocyclobutane Cl and P transposed ==> G =-1818.944080 (-1818.939388 ) NBO7 |
| 10.14469/hpc/13834 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461, DG = 6.9 Cl and P transposed ==> TS G = -1818.93450 IRC |
| 10.14469/hpc/13799 | Grubbs catalyst Def2-TZVPPD ethene, G = -78.502983 |
| 10.14469/hpc/13819 | Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate, G = -1818.939388 => P and Cl transposed, G= -1818.944098 |