The control and selectivity exerted during ring-opening and ring-opening copolymerizations polymerizations, particularly using mixtures of monomers, is an important topic as it allows multi-block copolyesters/carbonates to be easily prepared in one-pot. Experimental and theoretical studies, using in situ infra-red spectroscopy and DFT, are presented for polymerizations conducted using mixtures of three different monomers selected in different combinations from cyclohexene oxide, phthalic anhydride, carbon dioxide and ï¥-caprolactone.
Various data (NMR, SEC...) for Table 1 : Polycaprolactone and polycarbonate obtained from eCL/CHO mixture using a di-zinc catalyst. For NMR data, version 11 of the Mestrenova software is required to process these files, available free of charges 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 to be licensed.
Compounds derived from Taxol
FAIR data archive. Contains 1. Computationally derived mechanistic pathways for carboxylic acid amidation at the B3LYP/Def2-TZVPP/SCRF=CPCM=Dichloromethane level, using a GD3 empirical dispersion correction and versions D.01 or E.01 of the Gaussian 09 quantum program code. 2. NMR data in the form of MestreNova files available using Mpublish as a licensing agent. 3. Crystal structures. For help with viewing individual files, please see the separate collections.
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.
A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two 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 two amine cycle.
Potential energy surface for ROCOP of CHO/PA that includes two hidden intermediates between 8PAâ-TS and 11PA'
Demonstration of the Imperial College HPC Service Data Repository at the Open Data Circus 2016
A efficient two-step synthesis of symmetrical and unsymmetrical tetrahydrospiro-biquinolines from o-azidobenzaldehydes is reported. The previously unreported series of tetrahydrospiro-biquinolines wer accessed through sequential double aldol condensation with acetone, cyclopentanone and cyclohexanone to the corresponding o,oâ-diazido-dibenzylidene-acetone, -cyclopentanone and -cyclohexanone derivatives and hydrogenation-spirocyclization. Further elaboration of the spiro-diamines was demonstrated by electrophilic aromatic bromination, Suzuki coupling and N-alkylation, which all proceeded with preservation of the spirocyclic core.
Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene DHenry Rzepa
Gaussian 09 Rev D.01 and E.01 calculations.
Gaussian calculations of 11B Shieldings as reference.
DFT data corresponding to the propagation step as per Figure S42.
The design and synthesis of a molecule formed from a contiguous lemniscular, figure-of-eight π-system is reported herein. Two homochiral helicenes are linked via the formation of two azine motifs leading to a molecule capable of efficient aggregation, demonstrated by concentration-dependent chiroptical studies and powder X-ray diffraction experiments which support the formation of a smectic liquid crystal phase. The lemniscate discussed in this report is found to produce second harmonic emission.
Tosyl Lactone (Q&R) [3,3]-sigmatropic rearrangement. Lactone conformational energies. Sulfoximines (X) [3,3]-sigmatropic rearrangement. Aliphatic tosyl acetate stereospecific [3,3]-sigmatropic rearrangement.
Chair transition states compounds: A, B, C, D, E, F, G, H, I, J, K, L, M. For activating groups, nitrile, pyridylsulfonyls, nitro and trifluoro methyl. Occasional boat TS is calculated, or using different solvents to DCM.
293.7 K - TS and Reactant 298 K - TS, IRC, Reactant, Product G(d,p) - TS and Reactant Def2TZVPP - TS and Reactant
A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.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 one amine cycle using the D3BJ dispersion correction
A series of fluoroolefins react with a monomeric Al(I) complex by oxidative addition. These reactions break either strong sp2 or sp3 CâF bonds and result in the formation of a diverse array of organoaluminium compounds which all contain three carbon atoms, but varying fluorine content, connectivity and stereochemistry. Preliminary mechanistic studies suggest that a minimum of two mechanisms may be in operation. The first is a direct oxidative addition of the CâF bond to Al(I)...
A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.Henry Rzepa
Gaussian 16 calculated free energies for mechanistic cycle.
Gaussian 16 calculations