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Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search

Abstract:

The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), which has been successfully applied for studying several processes that involve solid-state models; however, it has not been widely tested in discrete molecular systems. Performing density functional theory calculations, this method was employed in NWChem to find the MEP of reactions between cyclopentadiene and cyano-substituted ethylenes. Results suggest that the reaction mechanism is concerted in all systems. Also, kinetics and thermodynamics analysis were done: With respect to experimental data, energetic parameters are computed better at the M06-2X/6-31++G** level; entropy and frequency factors were poorly pbkp_redicted. This is a simple methodology, where the NEB method is evaluated to find the MEP in some prototypical Diels–Alder reactions.