Prospects for the Computational Design of Bipyridine N, N ′-Dioxide Catalysts for Asymmetric Propargylation Reactions

ACS Catalysis

Volumn 5, Issue 1, 2015, Pages 272-280

  Rooks, Benjamin J ^a   Haas, Madison R ^a   Sepúlveda, Diana ^a   Lu, Tongxiang ^a   Wheeler, Steven E ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

computational design; density functional theory; high throughput screening; organocatalysis; stereoselectivity

Indexed keywords

ALKYLATION; ALLYLATION; CATALYSIS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DESIGN; ENERGY BARRIERS; FREE ENERGY; REACTION KINETICS; SCAFFOLDS; STEREOSELECTIVITY;

ALKYLATION REACTIONS; COMPUTATIONAL DESIGN; HIGH THROUGHPUT SCREENING; ORGANOCATALYSIS; ORGANOCATALYSTS; RATIONAL DESIGN; RELATIVE ENERGIES; TRANSITION STATE STRUCTURE;

CATALYSTS;

EID: 84927727555     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5012553     Document Type: Article

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