11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.
DOI: 10.14469/hpc/3703 Metadata
Created: 2018-02-23 06:54
Last modified: 2020-06-01 17:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
GIAO Gaussian 16 calculations of 11B chemical shifts and measured 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/3688 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride |
| 10.14469/hpc/3699 | tert-butyl (R)-2-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)pyrrolidine-1-carboxylate |
| 10.14469/hpc/3691 | isopropoxybis(3,4,5-trifluorophenyl)borane |
| 10.14469/hpc/3706 | (E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole |
| 10.14469/hpc/3705 | (E)-4-methyl-8-(3-methylbuta-1,3-dien-1-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione |
| 10.14469/hpc/3707 | 4,9-dimethoxy-1H,3H-naphtho[1,8-cd][1,2,6]oxadiborinine-1,3-diol |
| 10.14469/hpc/3711 | 1-methyl-2-phenyl-1,3,2-diazaborinane |
| 10.14469/hpc/3712 | 2,2'-bibenzo[d][1,3,2]dioxaborole |
| 10.14469/hpc/3713 | 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/3755 | 1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane |
| 10.14469/hpc/3694 | hydroxydimesitylborane |
| 10.14469/hpc/3685 | BBr3 |
| 10.14469/hpc/3695 | hydroxydiphenylborane |
| 10.14469/hpc/3739 | 7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine, in benzene B3LYP+GD3BJ |
| 10.14469/hpc/3697 | BCl3 |
| 10.14469/hpc/3696 | isopropoxydiphenylborane |
| 10.14469/hpc/3754 | 2-phenyl-1,3,2-diazaborinane |
| 10.14469/hpc/3680 | H3BNEt3 in thf |
| 10.14469/hpc/3714 | trimethyl borate, b3lyp+GD3BJ/aug-cc-pvdz/scrf=chloroform |
| 10.14469/hpc/3921 | 2-(4,4,5,5-tetramethyl-1,3,2λ4-dioxaborolan-2-ylidene)-2,3-dihydro-1H-2λ4-naphtho[1,8-de][1,3,2]diazaborinine, b3lyp+DG3BJ/aug-cc-pvdz/methanol |
| 10.14469/hpc/3690 | hydroxybis(3,4,5-trifluorophenyl)borane |
| 10.14469/hpc/3893 | Triphenyl borate, b3lyp+GD3BJ chloroform |
| 10.14469/hpc/3675 | LiBH4. 3thf in thf, b3lyp+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/3740 | 7-methyl-2-phenyl-2,3-dihydro-1H-1λ4,8λ4-[1,3,2]diazaborolo[1,5-a]pyridine in benzene, b3lyp+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/3698 | 2,2-diphenyl-1,3,2λ4-oxazaborolidine, b3lyp+GD3BJ/aug-cc-pvdz/SCRF=chloroform |
| 10.14469/hpc/3663 | Triethylborane |
| 10.14469/hpc/3701 | N-benzyl-1,1-dimesitylboranamine |
| 10.14469/hpc/3872 | 1-methyl-2-(2-nitrophenyl)-1,3,2-diazaborinane, B3LYP+GD3BJ |
| 10.14469/hpc/3876 | 2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene, B3LYP+GD3BJ |
| 10.14469/hpc/3878 | catecholborane, b3lyp+GD3BJ chloroform |
| 10.14469/hpc/3700 | (benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate, b3lyp/aug-cc-pvdz/SCRF=chloroform |
| 10.14469/hpc/3689 | tert-butyl (R)-2-((tetrahydro-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate, b3lyp+GD3BJ/aug-cc-pvDZ, chloroform |
| 10.14469/hpc/3692 | tri(pyrrolidin-1-yl)borane, b3lyp+GD3BJ/scrf=chloroform |
| 10.14469/hpc/3931 | 1-methyl-2-phenyl-1,3,2-diazaborinane, b3lyp+GD3BJ/aug-cc-pvdz/benzene |
| 10.14469/hpc/3935 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride, water, B3LYP+GD3BJ |
| 10.14469/hpc/3895 | Ammoniaborane, b3lyp+GD3BJ/aug-cc-pvdz, thf |
| 10.14469/hpc/3715 | H3BNEt3 in chloroform, b3lyp+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/3704 | (S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone,b3lyp+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/3687 | 2-phenyl-1,3,2-dioxaborolane-4,5-dione |
| 10.14469/hpc/3693 | N,N,N',N',N'',N''-hexamethylboranetriamine, D3 symmetry b3lyp+GD3BJ/aug-cc-pvDZ chloroform |
| 10.14469/hpc/3708 | tris(2,2,2-trifluoroethyl) borate, b3lyp+GD3BJ/aug-cc-pvdz/scrf=chloroform |
| 10.14469/hpc/3709 | 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) |