1,650 Works
NMR Data for Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.
Henry Rzepa
NMR Spectra. Version 11 of the Mestrenova software is required to process these 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.
2-(2-Bromo-4,6-bis(perfluorobutyl)phenyl)-4-(dimethylamino)-pyridine-N-oxide
Henry Rzepa
NMR Data
(2R,3R)-1-((2-isopropyl-4-nitrophenyl)sulfonyl)-2,3-dimethylindoline
Henry Rzepa
NMR Data
2-(2-bromo-4,6-bis(trifluoromethyl)phenyl)-4-chloropyridine 1-oxide
Henry Rzepa
1H NMR Data
2-(2,4-bis(perfluorobutyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Henry Rzepa
NMR Data
4-(dimethylamino)-2-(5-phenyl-3,5-bis(trifluoromethyl)-[1,1_3,1-terphenyl]-2-yl)pyridine-1-oxide
Henry Rzepa
1H NMR Data
5-chloro-1-((2-isopropyl-4-nitrophenyl)sulfonyl)-2-methylindoline
Henry Rzepa
NMR Data
O-(2-isopropyl-4-nitrophenyl) dimethylcarbamothioate
Henry Rzepa
NMR data
Conf3, TPSSh/6-311g(2df,p) nstates=150
Henry Rzepa
Gaussian Calculation
Cat1 Conf4 TPSSh nstates=150
Henry Rzepa
Gaussian Calculation
Conf4, TPSSh/6-311g(2df,p) optrot
Henry Rzepa
Gaussian Calculation
ionic, NN contraction + NMe3 to sequester proton, TS,Me-OPh, tert-butyl
Henry Rzepa
Gaussian Calculation
Carboxylic first cycle, dimer
Henry Rzepa
Gaussian Calculation
Carboxylic first cycle, dimer + 3H2O
Henry Rzepa
Gaussian Calculation
Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.
Henry Rzepa
Photoswitchable compounds, which can be reversibly switched between two isomers by light, continue to attract significant attention for a wide array of applications. Azoheteroarenes represent a relatively new but understudied type of photoswitch, where one of the azobenzene aryl rings from the conventional azobenzene class has been replaced with a five-membered heteroaromatic ring. Initial studies have suggested the azoheteroarenes - the arylazopyrazoles in particular รข to have excellent properties and potential (near quantitative switching and...
Carboxylic first cycle, dimer + amine => TI => amide via PT TS
Henry Rzepa
Gaussian Calculation
Conf5, wB97XD/6-311g(2df,p) VCD NMR
Henry Rzepa
Gaussian Calculation
Me-OPh, tert-butyl imine + mCPBA, reactant
Henry Rzepa
Gaussian Calculation
Conf8, wB97XD Def2-TZVPP NMR VCD
Henry Rzepa
Gaussian Calculation
Complex 8
Gemma Trott
Raw data files for complex 8
Complex 9
Gemma Trott
Raw data files for complex 9
TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.
Henry Rzepa
Transition state for 1,2-epoxidation of 1,3-di-tert-butyl allene, using keywords wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine
TS for 1,2-epoxidation of unsubstituted bromoallene
Henry Rzepa
Gaussian Calculation
TS for 2,3-epoxidation of unsubstituted bromoallene, anti-periplanar
Henry Rzepa
Gaussian Calculation
Imine + peracetic acid, pi attack
Henry Rzepa
Gaussian Calculation