Quantum Chemical Insights into 2-[2-(Benzyloxy)benzylidene] malononitrile: DFT Analysis, MEP Surface Mapping, and HOMO-LUMO Energies

Abstract

Malononitriles and their benzylidene derivatives stand out as a versatile class of organic compounds acclaimed for their wide-ranging pharmacological activities. Their crucial involvement in condensation reactions, driven by the reactivity of the active nucleophilic methylene group, holds profound significance across diverse industries, including medicine, industry, and agriculture. As computational methods have become integral for unraveling molecular-level behavior, this study delves into the theoretical calculations of the compound 2-[2-(benzyloxy)benzylidene] malononitrile. Utilizing Density Functional Theory (DFT) and Lee-Yang-Parr (LYP) with the B3LYP model, a 3-parameter Becke mixed model with correlation energy, and the 6-311G(d,p) basis set, the theoretical framework unfolds. The optimization process seeks the molecular system's solution, bringing it closest to the real system and reaching its most stable state. Post-optimization, the electrophilic and nucleophilic properties, derived from energy, are unveiled through local and global chemical activity calculations. Global chemical activity data, integrating hardness and softness parameters derived from the HOMO and LUMO energies (the primary molecular orbitals), offer insights into the overall reactivity. Concurrently, local chemical activity data, obtained through molecular electrostatic potential map analysis, provide a nuanced understanding of electrophilic and nucleophilic tendencies within the structure. This comprehensive computational approach elucidates the molecular behavior of 2-[2-(benzyloxy)benzylidene] malononitrile, contributing valuable insights for potential applications in various fields.