Cristina Trujillo

Organocatalysis remains one of the most challenging and rapidly evolving disciplines in contemporary organic chemistry. While the experimental discovery of novel organocatalytic frameworks has grown exponentially over the past decade, a comprehensive, atomistic understanding of the precise structural and electronic mechanisms governing these transformations has frequently lagged behind. This presentation focuses on the strategic deployment of advanced computational chemistry and quantum mechanical simulations to guide the rational design of optimized organocatalytic systems. Particular emphasis will be placed on decrypting the delicate interplay between fundamental noncovalent interactions (NCIs)—such as hydrogen, halogen, and chalcogen bonding, as well as π-stacking and dispersive forces—and steric parameters within asymmetric catalytic environments. By leveraging high-level structural elucidations, conformational analyses, and electronic property mapping, we aim to deliver a systematic conceptual framework that bridges theoretical predictions with experimental validation. These mechanistic insights provide indispensable predictive design principles for engineering highly selective, stable, and sustainable non-metallic catalysts for next-generation organic synthesis.