484 Works

These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor!

Henry Rzepa
These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor!

Demonstration of Professional Preview of FAIR (Findable, accessable, inter-operable and re-usable) NMR Data files using MestreNova and Mpublish.

Henry Rzepa
Demonstration of Professional Preview (ProView) of NMR Data files using MestreNova using a digitally signed file (.mnpub) for use with MestreNova 11, containing a temporary license file which unlocks the full functionality of the MestreNova 11+ program for the dataset specified only.

Triplet polymers_full side chains

Rolf Andernach
Portal project

Embargoed collection

Simon Clifford
priv

Test for emb

Simon Clifford
testse

Selective Hydrodefluorination of Hexafluoropropene to Industrially Relevant Hydrofluoroolefins

Nicholas Phillips
Supplementary data to support the publication (DOI 10.1002/adsc.201900234)

Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond?

Henry Rzepa
Gaussian 16 calculations

4,4-Diarylpiperidines 13a–13c and 22a–22h

Alexander Boddy
Characterisation data for 4,4-Diarylpiperidines 13a–13c and 22a–22h

NMR Spectra: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl

Henry Rzepa
1H, 13C and 29Si NMR Data for compounds 3-5. To view the data using MestreNova, download and install an unlicensed version of the program from https://mestrelab.com/download/mnova/ and then download the .mnpub file corresponding to the data you wish to view. This file provides a license for the MestreNova program for that dataset only, exposing the full functionality of the program.

FAIR data for Octet expansion and hypervalence in dimethylidyne-λ6-sulfane.

Henry Rzepa
I started this story by looking at octet expansion and hypervalence in non-polar hypercoordinate species such as SMe6, then moved to S(CH2)3. Finally now its the turn of HCâ¡Sâ¡CH.

Hyperbonds by Rydberg excitations

Henry Rzepa
Early group metals with higher order bond orders achieved by electronic excitations.

Ammonide: an alkalide formed from ammonia.

Henry Rzepa
Alkalides are anionic alkali compounds such as  sodide (Na-), kalide (K-), rubidide (Rb-) or caeside (Cs-). Around 90 examples can be found in the Cambridge structure database (See DOI: 10.14469/hpc/3453 for the search query and results). So what about the ammonium analogue,  ammonide (NH4-)? A quick search of Scifinder drew a blank!  So here  I take a look at this intriguing simple little molecule.

Molecules described in \"A quantitative definition of hypervalency\" by M. Durrant

Henry Rzepa
Analysis of hypervalent molecules using the QTAIM charge distributions.

A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.

Henry Rzepa
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The three amine cycle.

σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.

Henry Rzepa
See Henry Rzepa's blog at http://www.ch.imperial.ac.uk/rzepa/blog/?p=16902

4pzH Ester

Rosina S. L Gibson
Analytical and experimental data for 4pzH Ester

subcollection 1

Matthew Harvey
lalala

new collection 1

Matthew Harvey
my new description

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

Registration Year

  • 2021
    21
  • 2020
    48
  • 2019
    171
  • 2018
    94
  • 2017
    86
  • 2016
    55
  • 2015
    9

Resource Types

  • Collection
    484

Affiliations

  • Imperial College London
    484