441 Works

A solid-supported arylboronic acid catalyst for direct amidation

Henry Rzepa
11B shifts were calculated for a wB97XD/aug-cc-pvdz scrf=(cpcm,solvent=water) model according to recent procedures18 Full data for calculations carried out to estimate the 11B NMR shifts for the solid phase dehydrated catalyst system can be found at DOI: 10.14469/hpc/5030. The structural results and 11B NMR shifts are shown for a single water complex of: a) phenylboronic acid derived boroxine which indicates only a weak dispersion complex with a long B-O bond of 2.77Å, as demonstrated by...

DFT calculations for model systems for cycloaddition/cycloelimination reactions: N2 loss

Henry Rzepa
Gaussian 16 calculations

CH...O hydrogen bonding competing with dispersion attractions.

Henry Rzepa
Gaussian Calculations

DFT calculations for model systems for cycloaddition/cycloelimination reactions: 1,4-Hydrogen transfers

Henry Rzepa
Gaussian calculations

Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.

Henry Rzepa
Gaussian 16 calculations

Bromoallenes.

Henry Rzepa
Gaussian calculations

Observation of hypervalent CLi6.

Henry Rzepa
CLi6 by NBO and ELF analysis

Diazo Transfer Reagent 2-Azido-4,6-Dimethoxy-1,3,5-Triazine (ADT) Displays Highly Exothermic Decomposition Comparable to Tosyl Azide

Sebastian Green
2-Azido-4,6-dimethoxy-1,3,5-triazine (ADT) was reported recently as a new "intrinsically safe" diazo transfer reagent. This assessment was based on Differential Scanning Calorimetry (DSC) data indicating that ADT exhibits endothermic decomposition. We present DSC data on ADT that show exothermic decomposition with an initiation temperature (Tinit) of 159 °C and an enthalpy of decomposition of -1135 J/g (-207 kJ/mol). We conclude that ADT is potentially explosive and must be treated with caution, being comparable to tosyl azide...

Palladium-Catalysed Carbon-Fluorine and Carbon-Hydrogen Bond Alumination of Fluoroarenes and Heteroarenes

Tom Hooper
Through serendipitous discovery, a palladium bis(phosphine) complex was identified as a catalyst for the selective transformation of sp2CâF and sp2CâH bonds of fluoroarenes and heteroarenes to sp2CâAl bonds (19 examples, 1 mol% Pd loading). The carbonâfluorine bond functionalization reaction is highly selec-tive for the formation of organoaluminum products in preference to hydrodefluorination products (selectivity = 4.4:1 to 27:1). Evidence is presented for a two step mechanism in which hydrodefluorination is followed by sp2CâH alumination.

NMR calculations on MN02

Masih Nilforoushan
Portal project

Refereeing data for article PNAS MS# 2017-09586P entitled \"A New Structure for Cyclooctatetraene\"

Henry Rzepa
Refereeing data for an article entitled "A New Structure for Cyclooctatetraene" by L. Li, M. Lei, Y. Xie, H. F. Schaefer III, B. Chen and Roald Hoffmann. As submitted to the Proceedings of the National academy of Sciences and now retitled "Stabilizing a different cyclooctatetraene stereoisomer".

Visualizing vibrational normal modes of a single molecule. Charge=-1

Henry Rzepa
Gaussian Calculations

FAIR data for (E)-6-((((E)-4-(4-aminophenyl)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.

Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Henry Rzepa
Computed relative free energies of cyclic chiral lactols

Compound S10

Anna Barnard
NMR Spectra of Compound S10

Mannose derivatives. Relative stabilities

Henry Rzepa
Gaussian calculations

Peracetic acid expoxidation of cis-dicyanoethene

Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Compound S5

Anna Barnard
NMR Spectra for Compound S5

Epoxidation of alkenes by peracids: A refined view of textbook mechanisms based on a quantum mechanically derived curly-arrow depiction

Henry Rzepa
Using the intrinsic bond orbital (IBO) analysis based on accurate quantum mechanical calculations of the reaction path for the epoxidation of propene using peroxyacetic acid, we find that the four commonly used curly arrows for representing this reaction mechanism are insufficient and that seven curly arrows are required as a result of changes to σ and π bonding interactions, which are usually neglected in all textbook curly arrow representations. The IBO method provides a convenient...

Compound 5

Anna Barnard
NMR Spectra for 5

Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner?

Henry Rzepa
Gaussian 16 calculations

MALDI-ToF data of PLA as per Figure S30.

Charles ROMAIN
MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)

Cubane ring expansion

Bethan Coulson
Boat transition state for Wagner-Meerwein rearrangement and ring expansion through the carbon. Cubyl cation example for Wagner-Meerwein rearrangement and ring expansion through the oxygen.

A mechanistic insight into the boron-catalysed direct amidation reaction. Crystal structures

Henry Rzepa
A mechanistic insight into the boron-catalysed direct amidation reaction

A Combined Experimental and Computational Study on the Reaction of Fluoroarenes with Mg–Mg, Mg–Zn, Mg–Al and Al–Zn Bonds

Clare Bakewell
ABSTRACT: Through a combined experimental and computational (DFT) approach, the reaction mechanism of the addition of fluoroarenes to MgâMg bonds has been determined as a concerted SN2-like pathway in which one Mg center acts as a nucleophile and the other an electrophile. The experimentally determined Gibbs activation energy for the addition of 1 to C6F6 Gâ¡298K(experiment) = 21.3 kcal mol-1 is modelled well by DFT with the ï·B97X functional, Gâ¡298K(DFT) = 25.7 kcal mol-1. The...

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