94 Works
Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding
Henry Rzepa
Gaussian 16 calculations
Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.
Henry Rzepa
Gaussian 16 calculations
B3LYP+D3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR
Henry Rzepa
Portal project
Never mind main group \"hypervalency\", what about transition metal \"hypervalency\"?
Henry Rzepa
Blog about the complex (t-butylP)6Ni.
Crystal structure data for compound 21.
Henry Rzepa
Crystal data for 21: C12H12B2O5, M = 257.84, orthorhombic, space group P bca, a = 12.4294(6), b = 12.3804(6)), c = 15.3932(7) à , U = 2368.7(2) à 33, F(000) = 1072.0, Z = 8, Dc = 1.446 mg m-3, μ = 0.108 mm-1 (Mo-Kα, λ = 0.71073 à ), T = 120(1)K. 46156 reflections were collected on a Bruker D8Venture diffractometer (Ï-scan, 1°/frame) yielding 3142 unique data (Rmerg = 0.0562). The structure was solved...
1H{1H} NMR spectra of PLA as per Figure S16-S22
Charles ROMAIN
1H{1H} NMR spectra of PLA for determination of polymer tacticity
Supporting Information (Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes)
Samantha Lau
Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes
Azide-Alkene: DFT
Silvia Diez-Gonzalez
DFT
1H{1H} NMR data of PLA as per Figure S25-S29.
Charles ROMAIN
1H homodecoupled 1H NMR spectra of selected PLA as per Table 1 and Figure S25-S29.
FAIR data for (E)-6-((((E)-4-(phenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one
Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
Luis
Henry Rzepa
Portal project
Curly_arrows
Henry Rzepa
Portal project
Peracetic acid expoxidation of propene
Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
Peracetic acid expoxidation of cyanoethene
Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
Peracetic acid expoxidation of nitroethene
Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
Peracetic acid expoxidation of hydroxyethene
Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
Azide-alkene cycloaddition. Crystallographic data
Henry Rzepa
Crystallographic data in CIF format + original image data collected from difractometer.
Process Digraph Code and Data 22 July 2018
David Leng
Code and data to solve the problem posed in: Root cause diagnosis of plant-wide oscillations using the concept of adjacency matrix. Jiang, Patwardahn & Shah, 2009. Journal of Process Control 19 2009, 1347â1354
Table 9. Azide-alkene cycloaddition via Transition State 1
Henry Rzepa
Gaussian 16 Calculations, revision A.03
Room temperature catalytic carbonâhydrogen bond alumination of unactivated arenes: mechanism and selectivity
Tom Hooper
Datasets for compounds characterised in: Room temperature catalytic carbonâhydrogen bond alumination of unactivated arenes: mechanism and selectivity, Thomas N. Hooper, Marti Garçon, Andrew J. P. White and Mark R. Crimmin, Chem. Sci., 2018, DOI: 10.1039/c8sc02072h
Exploiting non-covalent interactions for room temperature heteroselectve rac-lactide polymerisation using aluminium catalysts
Charles ROMAIN
Data regarding manuscript submitted for publication in ACS Catalysis
11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.
Henry Rzepa
Gaussian16 calculations of NMR shieldings at the aug-pcSseg-1 basis set level.
MALDI-ToF data of PLA as per Figure S30.
Charles ROMAIN
MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)
FAIR data for (E)-6-((((E)-4-(4-methoxyphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one
Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.