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

DOI: 10.14469/hpc/13432 Metadata

Created: 2023-11-23 08:10

Last modified: 2023-12-20 14:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
redel2(-3633.361489)-3-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
redel2(-3633.361489)-3-2-4.log 578KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 122MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Temp=355.15-Pressure=58.26.log 296KB chemical/x-gaussian-log Temp=355.15-Pressure=58.26

Member of collection / collaboration

DOIDescription
10.14469/hpc/13422 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3402.531939
Gibbs_Energy -3402.547526
inchi InChI=1S/C18H16F3N3.C6H6O.Cu.HI/c1-12-8-13(2)17(14(3)9-12)24-7-6-23(11-24)16-10-15(4-5-22-16)18(19,20)21;7-6-4-2-1-3-5-6;;/h4-10H,1-3H3;1-5,7H;;1H/q;;+2;/p-2
inchikey KNXSIBXQPZBRMV-UHFFFAOYSA-L

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