Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory
Olga D'Anania,
Eugenio Romano,
Vincenzo Barone
et al.
Abstract:Thanks to recent developments in hardware and software, quantum chemical methods are increasingly used for interpreting the complex mechanisms underlying polymerization reaction by homogeneous catalysis. Unfortunately, the dimensions of even the smallest realistic models are too large to permit the use of state‐of‐the‐art composite wave function methods. Under these circumstances, density functional theory still offers the best compromise between cost and accuracy. However, comprehensive benchmarks of differen… Show more
Stereoselective ring opening polymerization (ROP) of racemic lactide (rac-LA) is a challenging goal because a rationale connecting catalyst structure and polymer microstructure (as has been established for α-olefin polymerization) is...
Stereoselective ring opening polymerization (ROP) of racemic lactide (rac-LA) is a challenging goal because a rationale connecting catalyst structure and polymer microstructure (as has been established for α-olefin polymerization) is...
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