{One|1|A single|One particular} {approach|method|strategy} to selectively {generate|produce|create} 1-hexene is {through|via|by means of|by way of} ethylene trimerization {using|utilizing|making use of|employing|working with|applying} {highly|extremely|very|hugely} active Cr N-phosphinoamidine catalysts ((P,N)Cr). {Depending on|Based on|According to} the ligand, (P,N)Cr catalysts can either {generate|produce|create} {nearly|almost|practically} pure 1-hexene or {form|type|kind} 1-hexene with {significant|substantial|considerable|important} mixtures of other C6 mass {products|goods|items|merchandise|solutions}, {for example|for instance|as an example|by way of example|one example is} methylenecyclopentane. {Here|Right here} we report DFT transition state modeling examining 1-hexene catalysis pathways {as well|also|too|at the same time} as pathways that {lead to|result in|bring about|cause} {alternative|option} C6 mass {products|goods|items|merchandise|solutions}. This {provided|supplied|offered} qualitative and semi-quantitative modeling {of the|from the|in the|on the|with the|of your} experimental 1-hexene purity values for {several|a number of|numerous|many|various|quite a few} (P,N)Cr catalysts. {Consistent|Constant} with {previous|prior|earlier|preceding} computational {studies|research}, the {key|important|crucial|essential} 1-hexene purity-determining transition states {were|had been|have been} determined {to be|to become} β-hydrogen transfer structures {from the|in the} metallacycloheptane intermediate. The origin of selectivity for these (P,N)Cr catalysts {can be|may be|could be|might be|is often|is usually} attributed to steric effects {in the|within the|inside the} transition-state structure with coordinated ethylene that {leads to|results in} C6 impurities. 957770-66-0 Data Sheet 288617-75-4 Chemscene PMID:23833812
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