Theoretical Investigations of 2H-Iminopyran Derivatives: A Computational Chemistry Approach

This study is a theoretical approach to elucidate the structural, energetic, and spectroscopic properties of already synthesized derivatives of 2H-iminopyran (4a–4j) by us. Our findings reveal that molecular symmetry, dipole moment, polarizability, and global reactivity descriptors significantly influence the behavior of these compounds within the context of multicomponent reactions. Molecular electrostatic potential surfaces (MEPS) provide valuable insights into potential reactive sites and intermolecular interactions, crucial for understanding the efficiency and selectivity of multicomponent processes that are found to be in accordance with the experimental results. Thermodynamic analysis offers further clarification on the driving forces behind the formation of these compounds. These insights can be leveraged to optimize reaction conditions, design novel multicomponent strategies, and predict the outcome of future synthetic endeavors in this area.