Details

Autor(en) / Beteiligte

• Guan, Yanfei
• Ingman, Victoria M
• Rooks, Benjamin J
• Wheeler, Steven E

Titel

AARON: An Automated Reaction Optimizer for New Catalysts

Ist Teil von

• Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5249-5261

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2018

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We describe an open-source computational toolkit (AARON: An Automated Reaction Optimizer for New catalysts) that automates the quantum mechanical geometry optimization and characterization of the transition state and intermediate structures required to predict the activities and selectivities of asymmetric catalytic reactions. Modern computational quantum chemistry has emerged as a powerful tool for explaining the selectivity and activity of asymmetric catalysts. However, reliably predicting the stereochemical outcome of realistic reactions often requires the geometry optimization of hundreds of transition state and intermediate structures, which is a tedious process. AARON automates these optimizations through an interface with a popular electronic structure package, accelerating quantum chemical workflows to enable the computational screening of potential catalysts. AARON is built using a collection of object-oriented Perl modules (AaronTools) that provide functionality to build and modify molecular and supramolecular structures. The main functionalities of AaronTools are also available as stand-alone command-line scripts. The core features of AaronTools and AARON are explained, and representative applications of AARON to both organocatalyzed and transition-metal-catalyzed reactions are presented.