DOI: 10.14469/hpc/13424 Metadata

Created: 2023-11-20 18:06

Last modified: 2024-03-15 07:03

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Gaussian 16 ca;lculation

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/13514	sigma metathesis TS, M11L/Def2-TZVPP, @T355P58 G = -3636.579131
10.14469/hpc/13395	Reductive elimination, Ion-pair isomer MN11L/Def2-TZVPP, G = -3636.598891, DG = 17.0 @T355P=58 G = -3636.617397
10.14469/hpc/13414	Phenyl radical, Def2-TZVPP, MN11L , G = -231.547526 @T355P=58 G = -231.548602
10.14469/hpc/13389	I(-) MN11L/Def2-TZVPP, G = -298.425149 @T355P=58 G = -298.424290
10.14469/hpc/13387	PhI reactant MN11L/ Def2-TZVPP G = -529.837009 @T355P58 = -529.839893
10.14469/hpc/13415	TS-oxid-addn_ (redel = -3636.570660) ==> MN11L G = -3636.579106, DG = 29.5 @T355P58 = -3636.597018 DG = 29.5
10.14469/hpc/13429	TS Reductive elimiation Def2-TZVPP MN11L G = -3636.570660, ΔG = 34.8, ΔΔG +16.8 vs ion pair isomer @T355P=58 G = -3636.588288, DG = 34.8
10.14469/hpc/13507	Reductive elimination, Ion-pair isomer MN11L/Def2-TZVPP, G = -3636.598891, DG = 17.0, @T355P=58 G = -3636.617397, DG = 16.8
10.14469/hpc/13392	metat2(-3633.367151) Ligand reactant Def2-TZVPP MN11L, G = -529.837009 + -3106.789040 == -3,636.626049 @T355P=58 G = -3106.804212 ==> -3,636.644105 DG = 19.3
10.14469/hpc/13508	Ligand reactant Def2-TZVPP MN11L, G = -529.837009 + -3106.789040 == -3,636.626049 @T355P=58 G = -3106.804212 ==> -3,636.644105
10.14469/hpc/13509	Reductive elimination, cationic ion with loss of I(-), MN11L/Def2-TZVPP, G = -3338.172265 + -298.425149 = -3,636.597414 (DDG = 0.93) @T355P=58 G = -3338.189081 ==> -3,636.613371, DG = 19.3

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