Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure. Utilizing Hirshfeld technique Crystal Explorer 17.5, maps surfaces for detailed understanding atom pair close contacts interaction types. The also investigates compound’s electronic optical characteristics using Frontier Molecular Orbital (FMO) Global Reactivity Parameters (GRPs). compound is identified as electron-rich with strong electron-donating accepting potential, indicating reactivity stability. Its band gap suggests Nonlinear Optical (NLO) attributes. Electrostatic Potential (MEP) map reveals charge distribution across surface. methods’ reliability validated by low Mean Absolute Error (MAE) Squared (MSE) in comparison experimental theoretical bond lengths angles.