title: Insight into the gas-phase structure of a copper(II) L-histidine complex, the agent used to treat Menkes disease.
abstract: Copper(II) L-histidine is used in the treatment of a rare neurological disease called Menkes disease. An infrared multiple photon dissociation (IRMPD) vibrational spectrum of the gas-phase copper(II) L-histidine complex has been obtained. This spectrum was compared to lowest-energy computational spectra obtained at the B3LYP/6-311+G** level of theory. Two species, CuHis1 and CuHis2, are very close in Gibbs free energy, and both have computed vibrational spectra in good agreement with the experimentally observed IRMPD spectrum. The first structure exhibits four histidine-copper interactions in the same plane and a fifth out-of-plane interaction. The second structure exhibits four histidine-copper interactions in the same plane. The fact that the experimental and computational spectra are found to be in good agreement adds considerable insight into the gas-phase structure of the copper(II) L-histidine complex.
authors: Department of Chemistry, University of Waterloo , Waterloo, Ontario, Canada N2L 3G1.
authors: Blake E
authors: BE
authors: Ziegler
authors: Richard A
authors: RA
authors: Marta
authors: Michael B
authors: MB
authors: Burt
authors: Terry B
authors: TB
authors: McMahon
mesh_terms: D005740:Gases / Q000737:chemistry*; D006639:Histidine / Q000031:analogs & derivatives* / Q000737:chemistry; D007706:Menkes Kinky Hair Syndrome / Q000188:drug therapy; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D044367:Phase Transition; D013816:Thermodynamics
chemical_list: D005740:Gases; D009942:Organometallic Compounds; D006639:Histidine; C098468:copper histidine