Chevron Phillips Chemical Company LP

Doo-Hyun Kwon

Orson L Sydora

Steven M Bischof

Uriah J Kilgore

Daniel Halsell Ess

Jack T Fuller, Iii

Nicholas K Rollins

Disclosed is a heteroatomic ligand-metal compound complex transition-state model which has been developed for activity, purity, and/or selectivity for selective ethylene oligomerizations, and density functional theory calculations for determining heteroatomic ligand-metal compound complex reactivity, product purity, and/or selectivity for ethylene trimerizations and/or tetramerizations. Using reaction ground states and transition states, and/or reaction ground states and transition states in combination with the energetic span model, this disclosure reveals that a chromium chromacycle mechanism, there are multiple ground states and multiple transition states, which can account for activity, purity, and/or selectivity for selective ethylene oligomerizations. Based on the reaction ground states and transition states, and/or reaction ground states and transition states in combination with the energetic span model, the methods disclosed herein can qualitatively and semi-quantitatively used to predict relative heteroatomic ligand-metal compound complex activity, purity, and/or selectivity and lead to a successful process for catalyst design and implementation, in which new ligands can be successfully identified and experimentally validated.

Machine learning and statistical analysis for catalyst structure prediction and design

The present disclosure relates to a catalyst system comprising i) (a) a bicyclic 2-[(phosphinyl)aminyl] cyclic imine chromium salt or (b) a chromium salt and a bicyclic 2-[(phosphinyl)aminyl] cyclic imine and ii) an organoaluminum compound. The present disclosure also relates to a process comprising: a) contacting i) ethylene; ii) a catalyst system comprising (a) a 2-[(phosphinyl)aminyl] cyclic imine chromium salt complex or (b) a chromium salt and a bicyclic 2-[(phosphinyl)aminyl] cyclic imine; ii) an organoaluminum compound, and iii) optionally an organic reaction medium; and b) forming an oligomer product in a reaction zone.

Chromium phosphinyl hydroisoindole amidine complexes for tetramerization of ethylene

The present disclosure relates to a catalyst system comprising i) (a) an N-phosphinyl bicyclic amidine chromium salt or (b) a chromium salt and an N-phosphinyl bicyclic amidine and ii) an organoaluminum compound. The present disclosure also relate to a process comprising: a) contacting i) ethylene; ii) a catalyst system comprising (a) an N-phosphinyl bicyclic amidine chromium salt complex or (b) a chromium salt and an N-phosphinyl bicyclic amidine; ii) an organoaluminum compound, and iii) optionally an organic reaction medium; and b) forming an oligomer product in a reaction zone.

Chromium bicyclic phosphinyl amidine complexes for tetramerization of ethylene

The present disclosure relates to a catalyst system comprising i) (a) a bicyclic 2-[(phosphinyl)aminyl] cyclic imine chromium salt or (b) a chromium salt and a bicyclic 2-[(phosphinyl)aminyl] cyclic imine and ii) an organoaluminum compound. The present disclosure also relate to a process comprising: a) contacting i) ethylene; ii) a catalyst system comprising (a) a 2-[(phosphinyl)aminyl] cyclic imine chromium salt complex or (b) a chromium salt and a bicyclic 2-[(phosphinyl)aminyl] cyclic imine; ii) an organoaluminum compound, and iii) optionally an organic reaction medium; and b) forming an oligomer product in a reaction zone.

Chromium phosphinyl isoindole amidine complexes for tetramerization of ethylene

A composition comprising an N-phosphinylamidine chromium salt complex having Structure FNPACr I:  

Fluorinated N-phosphinyl amidine compounds, chromium salt complexes, catalyst systems, and their use to oligomerize ethylene

A composition comprising a perfluoro-N-phosphinylamidine chromium salt complex having Structure PFAHNPACr I: wherein Ris a substituted phenyl group comprising alkyl groups at the 2 and 6 positions and at least one fluoro group or perfluoroalkyl group at the 3, 4, and/or 5 positions, Ris a Cto Corganyl group, Rand Rare each independently a Cto Corganyl group, and CrXis a chromium salt where X is a monoanion, and p is an integer from 2 to 6.

[object Object]

A catalyst system comprising an N-phosphinylamidine chromium salt complex having Structure PFHNPACr I: wherein Rf, Rf, Rf, and Rfare independently selected from a perfluorohydrocarbyl group; and CrXis a chromium salt; X is a monoanion, and p is an integer from 2 to 6. A process comprising a) contacting i) ethylene, ii) a catalyst system comprising an N-phosphinylamidine chromium salt complex having Structure PFHNPACr I: wherein each Rf, Rf, Rf, and Rfare independently selected from a perfluorohydrocarbyl group and CrXis a chromium salt; X is a monoanion and p is an integer from 2 to 6, and iii) optionally an organic reaction medium; and b) forming an oligomer product in a reaction zone.

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Draper, UT, United States of America

Doo-Hyun Kwon