11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.
DOI: 10.14469/hpc/935 Metadata
Created: 2016-07-08 10:21
Last modified: 2023-09-05 17:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrew Whiting Co-author: Marco Sabatini Co-author: Tom Sheppard
Description
Calculated 11B NMR chemical shifts and measured values. NMR Spectra. Version 11 of the Mestrenova software is required to process these latter files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3702 | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3749 | tris(2,2,2-trifluoroethyl) borate, gauche,gauche,gauche, C1 |
| 10.14469/hpc/1918 | H3BNEt3 in thf |
| 10.14469/hpc/3748 | tris(2,2,2-trifluoroethyl) borate, gauche,gauche,gauche, C3 |
| 10.14469/hpc/1917 | Triethylborane |
| 10.14469/hpc/3066 | BBr3 |
| 10.14469/hpc/3067 | BCl3 |
| 10.14469/hpc/3742 | tert-butyl (R)-2-((1,3,6,2-dioxazaborocan-2-yl)methyl)pyrrolidine-1-carboxylate alt conformation |
| 10.14469/hpc/3821 | 2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene chloroform 30.9, 28.7, 30.6, 28.6 calc |
| 10.14469/hpc/3826 | 2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene wB97XD, 30.9, 28.7 in thf calc 30.7, 28.7 |
| 10.14469/hpc/1929 | LiBH4. 3thf, wb97xd/aug-cc-pvdz/scrf=(cpcm,solvent=thf) |
| 10.14469/hpc/3733 | 7-methyl-2-phenyl-2,3-dihydro-1H-1λ4,8λ4-[1,3,2]diazaborolo[1,5-a]pyridine in benzene, wB97XD/aug-cc-pvdz |
| 10.14469/hpc/943 | hydroxybis(3,4,5-trifluorophenyl)borane |
| 10.14469/hpc/3894 | Ammoniaborane, wB97XD/aug-cc-pvdz, thf |
| 10.14469/hpc/3877 | Triphenyl borate, wB97Xd, chloroform |
| 10.14469/hpc/3817 | H3BNEt3 in chloroform,wb97xd/aug-cc-pvdz |
| 10.14469/hpc/3920 | (E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole in chloroform wB97XD/aug-cc-pvdz |
| 10.14469/hpc/3930 | 1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-cc-pvdz/benzene |
| 10.14469/hpc/3936 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, wB97Xd/aug-cc-pvdz/water |
| 10.14469/hpc/1876 | tert-butyl (R)-2-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)pyrrolidine-1-carboxylate |
| 10.14469/hpc/3068 | 2,2'-bibenzo[d][1,3,2]dioxaborole |
| 10.14469/hpc/3070 | 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine |
| 10.14469/hpc/3073 | 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine in methanol |
| 10.14469/hpc/3879 | Catecholborane, wB97XD, chloroform |
| 10.14469/hpc/3069 | 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) |
| 10.14469/hpc/3176 | 2-phenyl-1,3,2-dioxaborolane-4,5-dione |
| 10.14469/hpc/753 | 2,2-diphenyl-1,3,2λ4-oxazaborolidine, wB97XD/aug-cc-pvdz/SCRF=chloroform |
| 10.14469/hpc/1618 | N,N,N',N',N'',N''-hexamethylboranetriamine, D3 symmetry, wB97XD/aug-cc-pvdz chloroform |
| 10.14469/hpc/755 | 1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane |
| 10.14469/hpc/934 | isopropoxydiphenylborane |
| 10.14469/hpc/824 | 2-phenyl-1,3,2-diazaborinane |
| 10.14469/hpc/757 | 1-methyl-2-(2-nitrophenyl)-1,3,2-diazaborinane |
| 10.14469/hpc/1884 | (benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate, wB97XD/aug-cc-pvdz/SCRF=chloroform |
| 10.14469/hpc/940 | tert-butyl (R)-2-(((4S,8s)-tetrahydro-2H-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate, wB97XD/aug-cc-pvDZ, chloroform |
| 10.14469/hpc/1617 | tris(2,2,2-trifluoroethyl) borate, anti, anti, anti wB97XD/aug-cc-pvDZ/SCRF=chloroform |
| 10.14469/hpc/942 | isopropoxybis(3,4,5-trifluorophenyl)borane |
| 10.14469/hpc/748 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride |
| 10.14469/hpc/754 | 1-methyl-2-phenyl-1,3,2-diazaborinane |
| 10.14469/hpc/949 | N-benzyl-1,1-dimesitylboranamine |
| 10.14469/hpc/939 | hydroxydimesitylborane |
| 10.14469/hpc/719 | hydroxydiphenylborane |
| 10.14469/hpc/1616 | trimethyl borate, wB97XD/aug-cc-pvdz/SCRF=chloroform |
| 10.14469/hpc/3732 | 4,9-dimethoxy-1H,3H-naphtho[1,8-cd][1,2,6]oxadiborinine-1,3-diol |