Imidazolium <i>versus</i> phenylalaninium hybrid salts: supramolecular control of electronic, nonlinear optical and bioactive properties.

ABSTRACT: Two new amino-acid-based hybrid salts, l-phenylalaninium chloride (1) and l-histidinium iodide (2), were synthesized and comprehensively characterized to elucidate how cation identity, halide nature, and supramolecular architecture govern their optical, electronic, and biological properties. Single-crystal X-ray diffraction revealed that both compounds crystallize in the non-centrosymmetric P2₁2₁2₁ space group but exhibit distinct packing motifs: a compact chloride-stabilized network in (1) and a more open, highly polarized iodide-based framework in (2). DFT calculations show that compound (2) possesses a significantly reduced HOMO-LUMO band gap, higher molecular softness, and enhanced intramolecular charge transfer, leading to a first hyperpolarizab

SUBMITTER: Walha S 

PROVIDER: S-EPMC12923204 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature