Mechanism of the Masamune-Bergman reaction
DOI: 10.14469/hpc/14546 Metadata
Created: 2024-08-14 13:57
Last modified: 2024-08-24 08:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14535 | Dihydrobenzene, G = -233.330991 |
| 10.14469/hpc/14540 | Bergmann cyclisation, (CH2)4 reactant G = -386.811904 |
| 10.14469/hpc/14531 | Bergmann cyclisation, (CH2)3 G = -347.474026 |
| 10.14469/hpc/14527 | Bergmann cyclisation, IRC reverse |
| 10.14469/hpc/14530 | Bergmann cyclisation, (CH2)5 IRC reverse |
| 10.14469/hpc/14532 | Bergmann cyclisation, (CH2)5 IRC forward |
| 10.14469/hpc/14536 | Bergmann cyclisation, (CH2)3 IRC forward |
| 10.14469/hpc/14537 | Bergmann cyclisation, (CH2)3 IRC reverse |
| 10.14469/hpc/14549 | Bergmann, (CH2)4, initial abstraction of H from dihydrobenzene. G = -620.068740 DG = 46.5 (reactant -620.142895) IRC reverse |
| 10.14469/hpc/14550 | Bergmann cyclisation, (CH2)4 reactant ==> + H atom ==> TS cyclisation G = -387.373938 (-620.088955) +0.84 higher than first TS IRC |
| 10.14469/hpc/14548 | Bergmann, (CH2)4, initial abstraction of H from dihydrobenzene. G = -620.068740 DG = 46.5 (reactant -620.142895) IRC forward |
| 10.14469/hpc/14556 | Bergmann cyclisation, (Et)2, TS G -387.947913 IRC forward |
| 10.14469/hpc/14555 | Bergmann cyclisation, (Et)2, TS G -387.947913 IRC reverse |
| 10.14469/hpc/14533 | Bergmann cyclisation, (CH2)3 TS1, G = -347.475450 |
| 10.14469/hpc/14544 | Bergmann cyclisation, (CH2)3 => + H atom = Int1, G = -348.082812 (-580.797829) + 5.4 higher than TS |
| 10.14469/hpc/14534 | Cyclohexadienyl radical C2v G = -232.715017 |
| 10.14469/hpc/14557 | Bergmann, (CH2)3, initial abstraction of H from dihydrobenzene. TS2, G = -580.771042 (-580.806441 for TS1) DG 22.1 |
| 10.14469/hpc/14543 | Bergmann cyclisation, (CH2)4 reactant ==> + H atom ==> TS3 cyclisation G = -387.373938 (-620.088955) +0.84 higher than first TS |
| 10.14469/hpc/14529 | Bergmann cyclisation, (CH2)4 TS1, G = -386.759307 |
| 10.14469/hpc/14539 | Bergmann cyclisation, (CH2)4 reactant ==> + H atom Int1, G = -387.379222 (-620.094239, DG = -2.47) |
| 10.14469/hpc/14541 | Bergmann cyclisation, (CH2)5 reactant G = -426.103074 (-659.434065) |
| 10.14469/hpc/14538 | Bergmann cyclisation, (CH2)5 TS1 G = -426.039644, DG = 39.8 |
| 10.14469/hpc/14545 | Bermann, (CH2)5 ==> + H atom Int1, G = -426.669452 (-659.384469) -8.68 more stable than TS1, |
| 10.14469/hpc/14528 | Bergmann cyclisation (CH2)4, IRC Forward |
| 10.14469/hpc/14558 | Bergmann cyclisation, (CH2)3 product, G = -347.507533 (-580.838524) |
| 10.14469/hpc/14551 | Bergmann cyclisation, (CH2)3 reactant ==> + H atom ==> TS2 cyclisation G = -348.080858 (-580.795875) |
| 10.14469/hpc/14552 | Bergmann cyclisation, (CH2)5 reactant ==> + H atom ==> TS cyclisation G = -426.660194 (-659.375211) |
| 10.14469/hpc/14547 | Bergmann, (CH2)4, initial abstraction of H from dihydrobenzene, TS2, G = -620.068740 DG = 46.5 (reactant -620.142895) |
| 10.14469/hpc/14554 | Bergmann cyclisation, (Et)2, reactant C2, G =-388.018001 (-621.348992) |
| 10.14469/hpc/14542 | Bergmann cyclisation, (CH2)3 reactant, G = -347.512977 (-580.843968) |
| 10.14469/hpc/14559 | Bergmann cyclisation (CH2)4 product, G = -386.800740 (-620.131731) |
| 10.14469/hpc/14560 | Bergmann cyclisation, (CH2)5 product G = -426.082978 (-659.413969) |
| 10.14469/hpc/14561 | Bergmann cyclisation, (Et)2, product G = -387.988530 (-621.319521) |
| 10.14469/hpc/14553 | Bergmann cyclisation, (Et)2, TS1 G -387.947913 (-621.278904) DG = 44.0 |
| 10.14469/hpc/14562 | Bergmann, (CH2)5, initial abstraction of H from dihydrobenzene. TS2, G = -659.356146 (-659.356146 |
| 10.14469/hpc/14563 | Bergmann cyclisation, (Et)2 ==> TS3 cyclisation, G = -388.565590 (-621.280607) |
| 10.14469/hpc/14564 | Bergmann cyclisation, (Et)2 reactant ==> + H atom G = -388.577087 (-621.292104) |
| 10.14469/hpc/14565 | Dihydrobenzene, G B3LYP+GD3+BJ, Def2-TZVPP, G = -233.437923 |
| 10.14469/hpc/14566 | Bergmann cyclisation, (CH2)4 , uB3LYP+GD3+BJ, TS1 G = -386.946955 DG = 29.3 |
| 10.14469/hpc/14567 | Cyclohexadienyl radical C2v G b3lyp+GD3+BJ, G = -232.824877 |
| 10.14469/hpc/14568 | Bergmann cyclisation, (CH2)4 , uB3LYP+GD3+BJ, Reactant, G = -386.994343 |
| 10.14469/hpc/14569 | Bergmann, (Et)2, initial abstraction of H from dihydrobenzene., TS2, G = -621.265041 |
| 10.14469/hpc/14570 | Bergmann cyclisation, (Et)2 ==> TS3 cyclisation, G = -388.565590 (-621.280607) IRC |
| 10.14469/hpc/14571 | Bergmann, (Et)2, initial abstraction of H from dihydrobenzene., TS2, G = -621.265041 IRC forward |
| 10.14469/hpc/14572 | Bergmann, (Et)2, initial abstraction of H from dihydrobenzene., TS2, G = -621.265041 IRC reverse |
| 10.14469/hpc/14574 | Bergmann cyclisation, (CH2)4 reactant ==> + H atom Int1, B3LYP+GD3+BJ G = -387.561720 (-620.386597) |
| 10.14469/hpc/14575 | Bergmann cyclisation, (CH2)5 reactant ==> + H atom ==> TS3 cyclisation G = -426.660194 (-659.375211) IRC |
| 10.14469/hpc/14573 | Bergmann, (CH2)5, initial abstraction of H from dihydrobenzene. TS2, G = -659.356146 (-659.356146) IRC forward |
| 10.14469/hpc/14576 | Bergmann, (CH2)5, initial abstraction of H from dihydrobenzene. TS2, G = -659.356146 (-659.356146) IRC reverse |
| 10.14469/hpc/14577 | Bergmann cyclisation, (CH2)5 reactant ==> + H atom ==> TS3 cyclisation G = -426.660194 (-659.375211) IRC |
| 10.14469/hpc/14578 | Bergmann cyclisation (CH2)4 product, + 2H => Benzene, G = -232.172910 |
| 10.14469/hpc/14579 | Bergmann cyclisation (CH2)4 product, + 2H G = -388.154958 (-620.327868) |