Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.393159 iso => G = -1307.394424 DG = 29.7 IRC
DOI: 10.14469/hpc/11371 Metadata
Created: 2022-10-11 09:46
Last modified: 2022-10-11 14:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-25.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-25.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-25.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/11341 | Catalytic amidation using a single-boron catalyst model for PhB(OMe)2 |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C14H13BO3.C7H6O2.CH5N/c1-17-15(13-10-6-3-7-11-13)18-14(16)12-8-4-2-5-9-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-11H,1H3;1-5H,(H,8,9);2H2,1H3 |
inchi | InChI=1S/C8H10NO.C7H8BO2.C7H6O2/c1-9-8(10)7-5-3-2-4-6-7;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h2-6H,9H2,1H3;2-6H,1H3;1-5H,(H,8,9) |
inchi | InChI=1S/C14H13BO3.C7H6O2.CH5N/c1-17-15(13-10-6-3-7-11-13)18-14(16)12-8-4-2-5-9-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-11H,1H3;1-5H,(H,8,9);2H2,1H3 |
inchikey | UOLPYIKRTPKCAC-UHFFFAOYSA-N |
inchikey | CMYLAHXQRCFCPW-UHFFFAOYSA-N |
inchikey | UOLPYIKRTPKCAC-UHFFFAOYSA-N |