STRUCTURE, QUANTUM CHEMICAL, HIRSHFELD SURFACES, AND ENERGY FRAMEWORK ANALYSIS OF SOME AMINOPYRIDINE DERIVATIVES.

The X-ray crystal structures of some aminopyridine derivatives as contained in CSD have been examined for structure optimization and quantum chemical analysis. The experimental data and quantum chemical analysis uncover intriguing findings. The research extensively explores optimized structural geometry, the frontier orbital energy gap, the distribution of atomic Mulliken charges, and the molecular electrostatic potential (MEP). The Hirshfeld surfaces and their 2D fingerprint plots confirm the existence of N-H... N, O-H...N, and N-H...O intermolecular interactions in the molecules. The void volume percentage, which has been calculated to determine the physical strength of each molecule, is generally consistent among all the identified molecules. The energy frameworks reveal that electrostatic energy emerges as the dominant factor in each structure. [ABSTRACT FROM AUTHOR]