Bis-Citrullinato Copper(II) Complex: Synthesis, Crystal Structure, and Non-Covalent Interactions

Citrulline (C6H13N3O3) is a non-protein amino acid found in watermelon. In physiological conditions, it almost entirely present as zwitterion, so its carboxylic and amine groups can act Lewis donors, chelating metallic cations. addition, possesses terminal ureide group of the aliphatic chain, which appears to be non-innocent. Although similar other classical acids, only one coordination complex has been reported Cambridge Crystallographic Database. As part our search for Casiopeina® analogs, we synthesized characterized copper bis-citrullinato complex, [Cu(Citr)2]n. The compound was described using UV-Vis, Infrared, Raman spectroscopy, together with single-crystal X-ray diffraction. Computational tools were also used. optimized structure, MEP map, IR spectra, 1H 13C chemical shifts obtained functional mPW1PW91 6-31G(d) basis set N, O, C, H atoms, LANL2DZ ECP=LANL2DZ Cu atom. TD-mPW1PW91 calculations generated UV-Vis spectrum. Finally, AIM Hirshfeld surface analysis used examine non-covalent interactions. Previous investigations suggest Casiopeina®-like complexes interact DNA/RNA, creating potential anticancer chemicals. [Cu(Citr)2]n complex’s polymeric nature insolubility make difficult such purposes. However, facile synthesis D-Citrulline could novel way find new applications this interesting acid.