1,650 Works

C_toluene_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_isoEa_1 (IRC)

Bethan Coulson
Gaussian Calculation

TS2_2 (inversion-OAc not F) (ts)

Bethan Coulson
Gaussian Calculation

IRC_isoC_H2O_1 (IRC)

Bethan Coulson
Gaussian Calculation

11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
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.

Anomeric effects at carbon, involving lone pairs originating from one or two nitrogens

Henry Rzepa
A Conquest search query definition

hydroxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Gaussian Calculation

B(NHMe)3 + RCO2H TS TZVPP, no PT reactant

Henry Rzepa
Gaussian Calculation

Me2B(NHMe)1 + RCO2H TS TZVPP reactant, no PT

Henry Rzepa
Gaussian Calculation

B(NHMe)3 + RCO2H TS TZVPP, PT reactant

Henry Rzepa
Gaussian Calculation

B(NHMe)3 + RCO2H TS TZVPP, PT IRC

Henry Rzepa
Gaussian Calculation

M_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

L_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

MeB(NHMe)2(NH2Me) + RCO2H IRC, full extent, forward

Henry Rzepa
Gaussian Calculation

DDO-PPP dodecamer cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

PPY TD 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

HPPY M06-2X cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

TS3, PT -701.102368 (24.8) 10.14469/hpc/1577

Henry Rzepa
Gaussian Calculation

butadiene carbene aromatic -192.700746

Henry Rzepa
Gaussian Calculation

HPPY 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

HPPY_methyl TD BMK cc-pvdz from B3LYP geometry

Rolf Andernach
Gaussian Calculation

PhPPV octamer TD 631Gdp

Rolf Andernach
Gaussian Calculation

Reactant of 2nd cycle + H2O, OH replacing NHMe, alt conformation

Henry Rzepa
Gaussian Calculation

test

Henry Rzepa
test

Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2016
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