1,442 Works

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

hydroxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Gaussian Calculation

4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane)

Henry Rzepa
Gaussian Calculation and Experimental NMR raw/primary data in Mnova and JCAMP-DX spectral processed form.

HPPY cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

boronic new, C...N formation Sheppards proposal, O replacing bridging N TS, OH replacing NHMe, IRC

Henry Rzepa
Gaussian Calculation

Imine + peracetic acid,N attack

Henry Rzepa
Gaussian Calculation

Bromine_Tosyl_isoTS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

N_Tosyl_TS_4 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Bromine_Tosyl_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

HF autoionization Cs symmetry ion pair, TS

Henry Rzepa
Gaussian Calculation

N3C2 bis carbene 10pi

Henry Rzepa
Gaussian Calculation

Ethane test

Matthew Harvey
Gaussian Calculation

Ethane test

Matthew Harvey
Gaussian Calculation

9322s

Henry Rzepa
NMR Kinetic data for T=9322s

3Br2 + 2,4,6-tributylbenzene in CCl4, Reactant I, ΔG = -16149.138542

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, TS1 for WI, GD3BJ Def2-TZVPP -26445.891839

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, TS3 GD3BJ Def2-TZVPP -26445.878918

Henry Rzepa
Gaussian Calculation

My Safari test

Matthew Harvey
Upload

FAIR Data Figure. Mechanistic insights into boron-catalysed direct amidation reactions

Henry Rzepa
Example 2.

My Safari test

Matthew Harvey
Upload

0258s

Henry Rzepa
NMR Data at T=0258s

Kinetic Analysis script

Henry Rzepa
scilab script for treatment of kinetic data

0976s

Henry Rzepa
NMR Kinetic data at T=0976s

1142s

Henry Rzepa
NMR Kinetic data for T=1142s

Registration Year

  • 2018
    1,442

Resource Types

  • Dataset
    1,348
  • Collection
    94

Affiliations

  • Imperial College London
    1,442
  • University of Manchester
    3
  • University of London
    3
  • Yale University
    2
  • University of Leicester
    2
  • University of Oxford
    2
  • National University of San Marcos
    1
  • Plymouth University
    1
  • École Française d'Extrême-Orient
    1
  • Guy's and St Thomas' NHS Foundation Trust
    1