(514f) Going for Gold: Extending Yet Another Reaction Program (YARP) to Organometallics

In the pursuit of advancing computational tools for organometallic chemistry and homogeneous catalysis, we present an extension to "Yet Another Reaction Program (YARP)," specifically tailored for the investigation of transition metal reactions. Our extended version of YARP has been tested across a wide range of organometallic reaction mechanisms, including but not limited to oxidative addition, reductive elimination, migratory insertion, and C-H activation. These benchmark tests encompass a variety of transition metals, including nickel (Ni), copper (Cu), palladium (Pd), and gold (Au), showcasing the extension's versatility and reliability.

This enhancement incorporates features designed to model the complex reaction mechanisms of organometallic systems more accurately. A pivotal improvement is the introduction of a dative bond feature, enabling the precise calculation of adjacency and bond matrices for transition metals, thus overcoming a common limitation in the computational modeling of such systems. Furthermore, we have integrated approaches, such as the mixed-basis set, aimed at reducing the computational cost associated with Density-Functional Theory (DFT) calculations without compromising accuracy. This methodological advancement facilitates a more efficient exploration of reaction mechanisms involving transition metals.

As an open-source contribution to organic chemistry and catalysis, our YARP extension for organometallics not only demonstrates a commitment to enhancing computational resources but also invites the scientific community to further test, refine, and expand its capabilities. This collaborative approach aims to accelerate the discovery and optimization of organometallic reactions and catalytic processes, thereby advancing our understanding and application of transition metal chemistry.