DOI: 10.14469/hpc/13434 Metadata

Created: 2023-11-23 08:37

Last modified: 2024-03-15 07:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Gaussian calculations

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/12939	sigma metathesis TS, M062X/Def2-TZVPP, G -3635.569478, ΔG = 38.4 @T355P58 G = -3635.588248, DG = 38.1
10.14469/hpc/13379	Reductive elimination, cationic ion with loss of I(-), M062X/Def2-TZVPP, G -3,635.56924
10.14469/hpc/13523	TEre separated ion pair M062X/Def2-TZVPP, @T355P58 G = -3337.750892
10.14469/hpc/12937	PhI reactant, M062X/Def2-TZVPP, G = -529.202393 @T355P58 G = -529.205245
10.14469/hpc/12946	Ligand reactant M062X/Def2-TZVPP G = -3106.428286 + -529.202393 =>> G = -3,635.630679 @T355P58 G = -3106.443669 ==> -3,635.648914
10.14469/hpc/13332	Halogen atom transfer mechanism, doublet for Cu_I after halogen transfer, M062X/Def2-TZVPP, G = -3404.099418 => -3,635.582438 DG = 30.27 @T355P58 G = -3404.114876
10.14469/hpc/12955	Iodine anion as part of SET mechanism, M062X/Def2-TZVPP, G = -297.835263, Pi+I(-) as SET G = -529.318283 (-529.202393 for PhI itself) ==>-3,635.55462 (-3,635.630679) ΔG = 47.7 @T355P58 G = -297.834405
10.14469/hpc/12941	TS Reductive elimination, M062X/Def2-TZVPP G = -3635.559416, ΔG = 44.7 @T355P58 G = -3635.576900, DG = 45.2
10.14469/hpc/13378	TS Reductive elimination, Ion-pair isomer M062X G = -3635.573861, ΔG = 35.65 (ΔΔG -9.1 lower than covalent form) @T355P58 G = -3635.592015, DG = 35.7
10.14469/hpc/13268	Oxidative-addition TS, M062X/Def2-TZVPP, G = -3635.572901. ΔG = 36.26 @T355P58 G = -3635.590591 DG = 36.6

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