autodE

autodE automates calculation of reaction energy profiles and identification of minima and transition states to support mechanistic elucidation in computational chemistry.

Key Features:

• Automated Transition State and Minima Identification: Locates transition states (TSs) and minima for reaction pathways.
• Reaction Energy Profile Calculation: Calculates full reaction energy profiles including stationary points.
• Conformational Sampling: Performs conformational sampling of both minima and transition states.
• Compatibility with Electronic Structure Packages: Interfaces with various electronic structure packages.

Scientific Applications:

• Addition: Characterizes mechanisms and energy profiles of addition reactions.
• Substitution: Analyzes substitution reaction pathways and associated energy barriers.
• Elimination: Determines minima and TSs relevant to elimination reactions.
• Migratory insertion: Studies migratory insertion steps in catalytic cycles.
• Oxidative addition: Evaluates oxidative addition steps and their energy profiles.
• Reductive elimination: Assesses reductive elimination processes and transition states.
• Metal-catalyzed reactions (cobalt, rhodium hydroformylation): Applies to metal-catalyzed processes such as cobalt- and rhodium-catalyzed hydroformylation.
• Ireland-Claisen rearrangement: Applies to rearrangement reactions including the Ireland-Claisen rearrangement.

Methodology:

Automated location of transition states and minima, calculation of reaction energy profiles, conformational sampling of minima and transition states, and compatibility with various electronic structure packages.