| Abstrakt: |
This study comprehensively analyzes molecular properties for neutral and protonated forms of adenine, caffeine, guanine, paraxanthine, theobromine, and theophylline. It highlights their shared bicyclic structures and biological relevance. Hirshfeld surface analysis reveals intricate interactions within the molecules, with color-coded regions indicating levels of proximity and potential hydrogen bonding. Noncovalent interactions and reduced density gradient analysis further elucidate the nature of interactions, encompassing van der Waals, steric, and hydrogen bonding. Topological parameters, examined through atom in molecule (AIM) analysis, emphasize the strength of hydrogen bonding within the molecules. Drug-likeness assessment underscores the compounds' alignment with drug-like attributes, driven by hydrogen bond donors, acceptors, and molecular weight. Natural bond order (NBO) analysis uncovers electron delocalization, bond order, and hybridization, elucidating interactions and stabilization energies. Nonlinear optical properties (NLO) analysis explores the potential for nonlinear optical phenomena, encompassing static dipole moment, polarizability, and hyper polarizability. The study delves into molecular orbitals and quantum chemical parameters, revealing insights into reactivity, electronegativity, ionization potential, and more. Protonation consistently influences these parameters, leading to shifts in energy levels, electronegativity, and reactivity. Collectively, this study provides a comprehensive understanding of molecular properties and interactions, offering valuable insights for potential applications and further research endeavors. [ABSTRACT FROM AUTHOR] |
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