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

Abstract

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 the Hirshfeld surface technique and Crystal Explorer 17.5, the study maps the Hirshfeld surfaces for a detailed understanding of atom pair close contacts and interaction types. The study also investigates the compound’s electronic and optical characteristics using Frontier Molecular Orbital (FMO) analysis and Global Reactivity Parameters (GRPs). The compound is identified as electron-rich with strong electron-donating and accepting potential, indicating its reactivity and stability. Its band gap suggests Nonlinear Optical (NLO) attributes. The Molecular Electrostatic Potential (MEP) map reveals charge distribution across the compound’s surface. The computational methods’ reliability is validated by the low Mean Absolute Error (MAE) and Mean Squared Error (MSE) in the comparison of experimental and theoretical bond lengths and angles.

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Energy Framework Calculations, and Halogen Bonding Investigation of Benzene-1,3,5-triyltris((4-chlorophenyl)methanone)

“…By adding Grimme's D2, the dispersion energy term, E ′ dis, was found [78]. Calibration against conclusions from quantum mechanics is used to calculate the scale factors, such as Kele, as stated in Equation ( 2) [77,79,80]. The computed interaction energies were then used to develop three-dimensional energy frameworks.…”

Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

“…For instance, regions identified as nucleophilic in the MEP analysis might correlate with areas where the HOMO is densely populated, while electrophilic regions might align with areas dominated by the LUMO. Together, the MEP and FMO analyses can elucidate potential bond interactions, further refining the understanding of the molecule's interactions in different chemical environments [29,43,44].…”

X-ray Crystal Structure, Hirshfeld Surface Analysis, DFT, and Anticancer Effect of 3-Hydroxy-4-phenyl-1,5-benzodiazepin-2-one Derivatives

“…To obtain a comprehensive understanding of the structural attributes, we have initiated our study using single-crystal X-ray diffraction (SCXRD) analysis, complemented by Hirshfeld-Becke surfaces (BSs) [16][17][18][19]. Using the conceptual DFT (CDFT), we predict global reactivity descriptors along with local Parr functions with both nucleophilic and electrophilic characteristics [20][21][22][23], which would provide insight into possible chemical reactivities. Our current research delineates the structures and properties of the three discussed compounds and guides synthetic organic chemists in designing and crafting new materials within the 1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one framework.…”