Akademik Veri Yönetim Sistemi
Physica B: Condensed Matter, cilt.721, 2026 (SCI-Expanded, Scopus)
The organic–inorganic hybrid salt 4-methylanilinium dihydrogen phosphate (4-MADHP), formulated as (C7H10N+)(H2PO4−), was synthesized and thoroughly characterized to investigate its structural, electronic, and nonlinear optical properties. Single-crystal X-ray diffraction combined with Hirshfeld surface revealed a robust hydrogen-bonding network, primarily involving N–H···O and O–H···O interactions, which play a crucial role in stabilizing the hybrid framework. Two- and three-dimensional fingerprint plots indicated that O···H, H···H, and H···C interactions contribute 42.20 %, 39.20 %, and 18.00 %, respectively, to the overall intermolecular contacts. Potential energy surface (PES) scans were performed to evaluate conformational stability, while density functional theory (DFT) and MP2 calculations using the 6-311+G(d,p) basis set provided detailed insights into the electronic structure. The HOMO–LUMO energy gap was calculated to be 5.73 eV, further supported by molecular electrostatic potential (MEP) mapping and Mulliken charge analysis for assessing chemical reactivity. Nonlinear optical (NLO) properties, including second-harmonic generation (SHG) tensor calculations, confirmed the compound's potential for photonic applications. Additionally, topological analyses (ELF, LOL, RDG) clarified the electronic distribution and highlighted the significance of the (020) crystallographic plane (dhkl = 12.323 Å, surface area = 76.864 Å2). Molecular docking studies against the SARS-CoV-2 spike protein suggested potential antiviral activity, positioning 4-MADHP as a promising candidate for both optoelectronic and biomedical applications.