DOI: 10.14469/hpc/14989 Metadata

Created: 2025-02-15 10:06

Last modified: 2025-03-03 04:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/11903	An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts

Members

DOI	Description
10.14469/hpc/12214	Tethered Biphenyl boronate catalyst + CH2, no symmetry G = -778.414292
10.14469/hpc/12215	Tethered Biphenyl boronate catalyst + CH2, C2 symmetry, G = -778.395062
10.14469/hpc/12448	ArB(OH)2-cyclic-polymer using piperazine, TS eliminating H2O, no H2O, H-bond to O Def2-TZVPP, G = -2700.463408 (Cf G = -2,700.517293) DG = 33.8
10.14469/hpc/12224	TS7: Tethered Biphenyl boronate catalyst, 2B 3 amine, + water, Def2-TZVPP, TS location KEY G = -2561.826811
10.14469/hpc/12225	TS7: Tethered Biphenyl boronate catalyst, 2B 3 amine, + water, Def2-TZVPP, TS G = -2561.825938
10.14469/hpc/12244	Tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, G = -817.718367
10.14469/hpc/12442	ArB(OH)2-cyclic-polymer using piperazine, eliminating H2O, H-bond to O and free water to BOB, G = -2776.928962, DG = 36.8
10.14469/hpc/12416	TS7: Tethered Ph-B(OH)2, three boron + 4-amine on B, + water, Def2-TZVPP, TS location, G = -3298.108077
10.14469/hpc/12245	Tethered Biphenyl+ CH2 boronate catalyst, two boron three amine + water, =>> Def2-TZVPP (pi-facial H-bond), TS E = -2601.9583 G = -2601.138542
10.14469/hpc/12285	tethered, 3B, 3N, adamantyl motif, Si Def2-TZVPP, Reactant, G = -942.459637
10.14469/hpc/12291	tethered, 3B, 3N, adamantyl motif, Si Def2-TZVPP, TS, G = -2765.183550
10.14469/hpc/12261	TS7: Tethered Ph-B(OH)2, three boron + four benzylamine on B, + water, Def2-TZVPP, TS location, G = -3298.107705
10.14469/hpc/12262	tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, TS G = -2640.433294
10.14469/hpc/12292	TS7, Tethered Ad-Cy model reactant, Def2-TZVPP, G = -729.070380
10.14469/hpc/12301	Tethered, 3B, 3A, (CH2)4 bridge, G = -2256.866091
10.14469/hpc/12205	Biphenyl boronate catalyst, C2 symmetry, G = -739.110844
10.14469/hpc/12315	TS7, Tethered Ad-Cy model, TS Def2-TZVPP, TS, G = -2551.798703
10.14469/hpc/12302	Tethered, 3B, 3A, (CH2)4 bridge reactant, C2, G = -434.157359
10.14469/hpc/12417	ArB(OH)2-cyclic-polymer using piperazine,, Reactant with B, G = -1531.653997
10.14469/hpc/12303	tethered, 2B (CH2)5, Def2-TZVPP, reactant, G = -473.457956
10.14469/hpc/12317	tethered, 2B (CH2)5, Def2-TZVPP, TS G = -2296.176905
10.14469/hpc/12310	Tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, TS, 2-ve frequencies G = -2640.430731
10.14469/hpc/12342	tethered, 2B (CH2)5, Def2-TZVPP, TS
10.14469/hpc/12211	TS7: Tethered (Ph-B(OH)2) trisphenyl reactant, C2 symmetry, G = -1148.449921

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