DOI: 10.14469/hpc/13422 Metadata

Created: 2023-11-20 17:54

Last modified: 2024-06-05 18:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Calculations at the MN15-L DFT level

Member of collection / collaboration

DOI	Description
10.14469/hpc/13922	Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers with Low Catalyst Loading. DFT Methods.

Members

DOI	Description
10.14469/hpc/13418	TS Reductive elimination, Ion-pair isomer MN15L/Def2-TZVPP, G = -3633.944029 DDG = -9.8 DG =17.8 IRC ==> Intermediate ion-pair G = -3633.961039, G@355P=58.26 = -3633.979164
10.14469/hpc/13413	Phenyl radical, Def2-TZVPP, MN15L , G = -231.387761, G@T355P58.26 -231.388834
10.14469/hpc/13416	TS-oxid-addn_ (redel ion-pair = -3633.944029) ==> MN15L G = -3633.945596, DG = 16.8 IRC ==> Intermediate G = -3633.950411, G@T355P=58.26 = -3633.968114
10.14469/hpc/13412	Phenyl radical, Def2-TZVPP, MN15L , G = -231.387761, G@T355P58.26 -231.388834
10.14469/hpc/13380	I(-) MN15L/Def2-TZVPP, G = -296.916837, G@T355P = -296.915978
10.14469/hpc/13420	TS-oxid-addn_ (redel ion-pair = -3633.944029) ==> MN15L G = -3633.945596, ΔG = 16.8 (vs 17.8 for reductive elimination via ionpair) IRC ==> Reactant G = -3633.968731 (-3,633.972408 isolated), G@T355P=58.26 = -3633.987149
10.14469/hpc/13386	Ligand reactant Def2-TZVPP MN15L, G = -3105.779904 + -528.192504 = -3,633.972408 G@T355P58.26 -3105.794860
10.14469/hpc/13383	PhI reactant MN15L/ Def2-TZVPP G = -528.192504 G@T355P=58.26 = -528.195384
10.14469/hpc/13430	TS Reductive elimination, Def2-TZVPP MN15L G = -3633.928352 IRC ==> Intermediate G = -3633.947682 G@T355P58.26 = -3633.965306
10.14469/hpc/13419	TS Reductive elimination, Def2-TZVPP MN15L G = -3633.928352 IRC
10.14469/hpc/13382	TS Reductive elimination, Ion-pair isomer rotamer, M15L/Def2-TZVPP, G = -3633.943567 G@T355P=58.26 = -3633.961676
10.14469/hpc/13421	Product as isolated components Diphenyl ether, MN15-L/Def2-TZVPP, G = -538.107315, G@355K,58.25atm -538.112260
10.14469/hpc/13425	SET mechanism, PhI radical anion, Cs only, MN15-L, G = -528.232546 (-296.916837 + -231.387761 = -528.304598 for isolated), G@T355P=58.26 = -528.235233
10.14469/hpc/13437	Product as isolated components MN15L/Def2-TVPP, G = -3095.904132 + -538.107315 = -3,634.011447, ΔΔG = -24.5, G@T355P58.26 = -3095.917687
10.14469/hpc/13426	TS Reductive elimination, Ion-pair isomer MN15L/Def2-TZVPP, IRC ==> Product G = -3634.016239, ΔΔG = -27.5 G@T355P=58.26 = -3634.034306
10.14469/hpc/13465	wb-LCuPhOPh-tz cation, MN15L, G = -3337.036754, G@T355P=58.26 = -3337.053172
10.14469/hpc/13381	TS Reductive elimination, Ion-pair isomer MN15L/Def2-TZVPP, G = -3633.944029 (ΔG = -9.8 compared to reparated ionpair), ΔG =17.8, G@T355P=58.26 = -3633.962145 ==> 17.6 kcal/mol
10.14469/hpc/13384	TS Reductive elimination (short Cu-I bond), Def2-TZVPP MN15L G = -3633.928352, ΔG = 27.65, G@T355P58.26 = -3633.945913 ==> 27.8
10.14469/hpc/13388	TS Reductive elimination, cationic ion with loss of I(-), MN15L/Def2-TZVPP, G = -296.916837 + -3337.020087 = -3,633.936924 (ΔΔG 4.45 compared to ion pair), G@T355P=58.26 = -3337.036554 ==> 23.7
10.14469/hpc/13484	Sigma metathesis TS, MN15L/Def2-TZVPP, , G@355P=58.26 = -3633.930737 ==> 37.3
10.14469/hpc/13428	SET mechanism, Ligand reactant radical cation, MN15L/Def2-TZVPP, G = -3105.606512 + -528.304598 for PhI radical anion ==-3,633.91111 Reactant -3,633.972408, ΔG = 38.5, G@T355P=58.26 = -3105.620299 ==> 40.9
10.14469/hpc/13432	Halogen atom transfer mechanism, doublet for Cu_I after halogen transfer, MN15L/Def2-TZVPP (Ph radical=-231.387761 + -3402.531939 = -3,633.9197, DG = 33.07 G@T355P=58.26 = -3402.547526 ==> 38.8
10.14469/hpc/13506	TS-oxid-addn_> MN15L (red-el ion-pair = -3633.944029) ==> G = -3633.945596, ΔG = 16.8, G@T355P58.26 = -3633.963116 => 17.0 kcal/mol.
10.14469/hpc/14314	Ullmann reaction CF3 short Cu-N bond > long bond G =-3105.776995 (G = -3105.779904) Alternate conformation

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