Hydrogen and halogen bond synergy in the self-assembly of 3,5-dihalo-tyrosines: structural and theoretical insights

Halogenation, generally introduced on aromatic amino acids, is becoming a key supramolecular tool in peptides. Herein, we report the crystal structures and DFT study of two bis-halogenated tyrosines showing the subtle relationship between hydrogen and halogen bonds in promoting their supramolecular self-assembly.

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This study investigates the crystal structures and density functional theory of two bis-halogenated tyrosines, revealing the subtle relationship between hydrogen and halogen bonds in promoting supramolecular self-assembly.