Spin-crossover in Chromium-catalyzed Ethylene Trimerization: Density Functional Theory Study

Industrially important linear alpha-olefins are commonly produced by oligomerization of ethylene or by Fischer-Tropsch synthesis followed by purification. Biggest challenge for the linear alpha olefin industry is a Schultz-Flory di-stribution of products made by most of the processes.1 With 8-10 products being made at the same time, with most of them sold into different markets with different dynamics, it is difficult to balance the supply and the demand for all or even most products. Recent findings of selective ethylene trimerization catalysts (mostly based on chromium,2 even though other titanium,3 nickel,4 and tantalum5 are also known) prompted many scientists to study the reaction mechanism to figure out the high selectivity towards trimerization of ethylene with these catalysts. Experimental and theoretical investigations led t