Wilkinson
DOI: 10.14469/hpc/13538 Metadata
Created: 2024-01-01 16:10
Last modified: 2024-01-24 14:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13554 | Wilkinson catalyst, phosphine, Rh-alkyl intermediate, pseudorotation about 14-1-10 Cl anti to H TS G = -1336.271671 (+PH3 -1,679.354421) |
| 10.14469/hpc/13595 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction TS = -1336.254415 (-1,679.337165) IRC =>product G = -1336.251295 |
| 10.14469/hpc/13556 | Wilkinson catalyst, phosphine, reductive elimination final step, TS Cl anti to P, G = -1336.267289, IRC |
| 10.14469/hpc/13593 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction -1336.254263 (-1,679.337165) IRC product -1,679.337013 |
| 10.14469/hpc/13549 | Wilkinson catalyst, phosphine, reductive elimination final step, TS Cl anti to P, G = -1336.267289, DG = 6.02 |
| 10.14469/hpc/13565 | Wilkinson, OA of H2, G = -1257.756800 ( PH3 + ethene = -1,679.343606) IRC |
| 10.14469/hpc/13559 | Wilkinson, OA of H2, G = -1257.756800 ( PH3 + ethene = -1,679.343606) |
| 10.14469/hpc/13567 | Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, pseudoration between two isomers G = -1257.756242 (-1,679.343048) IRC |
| 10.14469/hpc/13596 | Wilkinson catalyst, phosphine, reductive elimination final step, TS Cl anti to P, G = -1336.267289, DG = 6.02 from iso route (TSre -1,679.350031) |
| 10.14469/hpc/13563 | Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, pseudorotation between two isomers G = -1257.756242 |
| 10.14469/hpc/13575 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, G = -1336.252761 ( -1,679.335511) IRC |
| 10.14469/hpc/13569 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, G = -1336.252761 ( -1,679.335511) |
| 10.14469/hpc/13543 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, G = -1336.276898 => TS -1336.272189, G = 2.96 |
| 10.14469/hpc/13581 | Wilkinson catalyst, phosphine, Alkene complex, before H2 oxidative addition, G = -1335.123301 (-1,679.374429) |
| 10.14469/hpc/13597 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction => pseudorotation G = 1336.256628 (-1,679.339378) IRC |
| 10.14469/hpc/13582 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, Turnstile, G = -1336.218090 E = -1336.30682624(-1,679.30084) IRC |
| 10.14469/hpc/13585 | Wilkinson catalyst, phosphine, Alkene complex, before H2 oxidative addition, Cl anti to alkene, G = -1335.123301 (-1,679.373921) |
| 10.14469/hpc/13544 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, G = -1336.276898 => TS -1336.272189, G = 2.96 IRC |
| 10.14469/hpc/13586 | Wilkinson catalyst, phosphine, TS for alkene complex formation, before H2 oxidative addition, =>TS oa G = -1336.252797 (-1,679.335547) IRC |
| 10.14469/hpc/13592 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction => pseudorotation G = -1336.256628 (-1,679.339378) |
| 10.14469/hpc/13584 | Wilkinson catalyst, phosphine, TS for alkene complex formation, before H2 oxidative addition, =>TS oa G = -1336.252797 (-1,679.335547) |
| 10.14469/hpc/13577 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, G = -1336.260534 (-1,679.343284) IRC |
| 10.14469/hpc/13598 | Wilkinson catalyst, phosphine, Remove agostic, G = -1,679.358992 |
| 10.14469/hpc/13578 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins |
| 10.14469/hpc/13576 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, G = -1336.260534 (-1,679.343284) |
| 10.14469/hpc/13600 | Wilkinsons catalyst, (R3P)3RhH2Cl iso G = -1600.868965 (-1,679.373021) |
| 10.14469/hpc/13579 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC |
| 10.14469/hpc/13580 | Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, Turnstile, G = -1336.218090 E = -1336.30682624(-1,679.30084) |
| 10.14469/hpc/13539 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, Cl anti to alkene, P anti, G = -1336.256921 |
| 10.14469/hpc/13542 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, Cl anti to alkene, P anti, C2v G = -1336.256261 |
| 10.14469/hpc/13540 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, Cl anti to alkene, G = -1336.262739 |
| 10.14469/hpc/13545 | Wilkinson catalyst, phosphine, Rh-alkyl intermediate, Cl anti to H from IRC G = -1336.278926 |
| 10.14469/hpc/13587 | Wilkinson catalyst, phosphine, TS for alkene complex formation, before H2 oxidative addition, =>TS oa G = -1336.246471 (-1,679.329221) IRC |
| 10.14469/hpc/13601 | Wilkinsons catalyst, (R3P)3RhH2Cl G = -1600.861675 (-1,679.365731) |
| 10.14469/hpc/13541 | Wilkinson catalyst, phosphine, TS , MN15L/Def2-TZVPP, DCM, Cl anti to alkene G = -1336.271811 |
| 10.14469/hpc/13546 | Wilkinson catalyst, ethene on its own, G = -78.504056 |
| 10.14469/hpc/13583 | Wilkinson catalyst, phosphine, TS for alkene complex formation, before H2 oxidative addition, =>TS oa G = -1336.246471 (-1,679.329221) |
| 10.14469/hpc/13602 | Wilkinson catalyst dimer, G = -2513.242381 (no sym) |
| 10.14469/hpc/13608 | Triphenylphosphine, Def2-SVPP, G = -1034.629863 |
| 10.14469/hpc/13690 | Wilkinson catalyst, phosphine, Remove agostic, rotate methyl - |
| 10.14469/hpc/13547 | Wilkinson catalyst, H2 on its own, G = -1.168378 |
| 10.14469/hpc/13555 | Wilkinson pre-catalyst, RhCl℗3 G = -1599.709347 (+H2 + ethene =-1,679.381781) |
| 10.14469/hpc/13568 | Wilkinson, OA of H2, G = -1257.756800 ( PH3 + ethene = -1,679.343606) IRC ==> RP pseudorotation P anto to H <=> P |
| 10.14469/hpc/13588 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product G -1336.259656 (-1,679.342406) (cf 13545) |
| 10.14469/hpc/13609 | Wilkinson catalyst,(triphenylphosphine)2Cl, MN15L/Def2-SVPP, DCM, G = -2639.508238 |
| 10.14469/hpc/13548 | Wilkinson catalyst, phosphine, Rh-alkyl intermediate, Cl anti to P G = -1336.279364 |
| 10.14469/hpc/13564 | Wilkinson pre-catalyst, RhCl℗3, RP for loss of PH3. |
| 10.14469/hpc/13610 | Wilkinson catalyst, triphenylphosphine, H2 complex, MN15L/Def2-SVPP, DCM, G = -2640.662879 |
| 10.14469/hpc/13620 | Wilkinson catalyst,(triphenylphosphine)2Cl, MN15L/Def2-SVPP, DCM, -3674.178886 ==> from crystal structure G = -3674.175972 |
| 10.14469/hpc/13557 | Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, Cl anti to P, G = -1257.765088 (+ PH3 + ethene = -1,679.351894) |
| 10.14469/hpc/13590 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction =>pseudo -1336.276306 (-1,679.359056) |
| 10.14469/hpc/13551 | Wilkinson catalyst, RhCl℗2 catalyst, Cl anti to Lp, G = -1256.568785 (+ H2 + ethene = -1,336.241219) |
| 10.14469/hpc/13566 | Wilkinson, OA of H2, G = -1257.756800 ( PH3 + ethene = -1,679.343606) IRC ==> sigma complex, G = -1257.765214 |
| 10.14469/hpc/13558 | Wilkinson catalyst, RhCl℗2 catalyst Cl anti to P, G = -1256.604940 (Cf -1256.568785 anti to Lp) |
| 10.14469/hpc/13622 | Wilkinson catalyst,(triphenylphosphine)2Cl+H2, MN15L/Def2-SVPP, DCM, ==> from crystal structure G = -3675.329569 |
| 10.14469/hpc/13550 | Wilkinson catalyst, ethane product, G = -79.705256 (-79.672434 for ethene + H2), DG = -20.6 |
| 10.14469/hpc/13591 | Wilkinson catalyst, phosphine, Rh-alkyl intermediate,TSpr G = -1336.271671 (+PH3 -1,679.354421) IRC mirror invert of 13562 |
| 10.14469/hpc/13603 | Wilkinson catalyst, triphenylphosphine, ethene pi complex, MN15L/Def2-SVPP, DCM, |
| 10.14469/hpc/13560 | Wilkinson catalyst, phosphine, TSre , Cl anti to H ===> G = -1336.265213 (-1336.267289 anti to P) |
| 10.14469/hpc/13562 | Wilkinson catalyst, phosphine, Rh-alkyl intermediate,TSpr G = -1336.271671 (+PH3 -1,679.354421) IRC |
| 10.14469/hpc/13537 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, G = -1336.276898 |
| 10.14469/hpc/13552 | Wilkinson catalyst,PH3, G = -343.082750 |
| 10.14469/hpc/13553 | Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, G = -1257.757921 (+ ethene = -1,336.261977) |
| 10.14469/hpc/13617 | Wilkinson catalyst, (triphenylphosphine)3Cl, MN15L/Def2-SVPP, DCM, G = -3674.178886 |
| 10.14469/hpc/13594 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction TS = -1336.254415 (-1,679.337165) IRC |
| 10.14469/hpc/13589 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction TS = -1336.254415 (-1,679.337165) |
| 10.14469/hpc/13561 | Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, Cl anti to P, G = -1336.268425 (catalyst + H2 + ethene +PH3 = -1,679.351175) |