4 zip files are in the dataset. 1) the Cr K-edge EXAFS data and analysis 2) the XANES simulations using FEFF2 3) the DFT results from Spartan '14 using the EDF2 functional 4) the DFT results from Spartan '14 using the omegaBD77X-D functional Data supports by Bartlett, Stuart A et al (2016) Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study Catalysis Science & Technology</span
Computational chemistry has achieved vast progress in the last decades in the field, which was consi...
th ly nin drie entre ty of T vemb e 28 DAbstract In this in situ EXAFS and XANES study on the Philli...
Funding: This work was supported by Sasol Ltd. SC is grateful for a St Leonard’s postgraduate fellow...
The activation of the ethene tetramerisation catalyst system based upon [CrCl3(THF)(3)] and N(Pr-i)(...
The activation of the ethene tetramerisation catalyst system based upon [CrCl3(THF)3] and N(iPr)(PPh...
Unveiling the nature and the distribution of surface sites in heterogeneous catalysts, and for the P...
The reaction of the ethene tetramerization catalyst, ((C6H5)2P)2NiPrCrCl3(THF) (complex 1), and ethe...
Silica-supported well-defined Cr(III) sites, which polymerize ethene, are barely reactive towards pr...
Cr-catalyzed ethene trimerization is an industrially important process to produce 1-hexene. Despite ...
This dataset contains the geometries of all optimized structures (in .xyz format with their associat...
The mechanism of selective co-oligomerization of ethylene and 1-hexene by the catalyst [CrCl<sub>3</...
Mechanism of ethylene trimerization using chromium catalyst is investigated using density functional...
The Phillips catalyst, chromium oxides supported on silica, is one of the most widely used catalysts...
Density functional theory calculations have been employed to model ethene hydroarylation using an [I...
The mechanism of ethylene trimerization and tetramerization with a chromium-diphosphinoamine (Cr-PNP...
Computational chemistry has achieved vast progress in the last decades in the field, which was consi...
th ly nin drie entre ty of T vemb e 28 DAbstract In this in situ EXAFS and XANES study on the Philli...
Funding: This work was supported by Sasol Ltd. SC is grateful for a St Leonard’s postgraduate fellow...
The activation of the ethene tetramerisation catalyst system based upon [CrCl3(THF)(3)] and N(Pr-i)(...
The activation of the ethene tetramerisation catalyst system based upon [CrCl3(THF)3] and N(iPr)(PPh...
Unveiling the nature and the distribution of surface sites in heterogeneous catalysts, and for the P...
The reaction of the ethene tetramerization catalyst, ((C6H5)2P)2NiPrCrCl3(THF) (complex 1), and ethe...
Silica-supported well-defined Cr(III) sites, which polymerize ethene, are barely reactive towards pr...
Cr-catalyzed ethene trimerization is an industrially important process to produce 1-hexene. Despite ...
This dataset contains the geometries of all optimized structures (in .xyz format with their associat...
The mechanism of selective co-oligomerization of ethylene and 1-hexene by the catalyst [CrCl<sub>3</...
Mechanism of ethylene trimerization using chromium catalyst is investigated using density functional...
The Phillips catalyst, chromium oxides supported on silica, is one of the most widely used catalysts...
Density functional theory calculations have been employed to model ethene hydroarylation using an [I...
The mechanism of ethylene trimerization and tetramerization with a chromium-diphosphinoamine (Cr-PNP...
Computational chemistry has achieved vast progress in the last decades in the field, which was consi...
th ly nin drie entre ty of T vemb e 28 DAbstract In this in situ EXAFS and XANES study on the Philli...
Funding: This work was supported by Sasol Ltd. SC is grateful for a St Leonard’s postgraduate fellow...