Ziegler Blake E, Marta Richard A, Burt Michael B, McMahon Terry B
Department of Chemistry, University of Waterloo , Waterloo, Ontario, Canada N2L 3G1.
Inorg Chem. 2014 Mar 3;53(5):2349-51. doi: 10.1021/ic402755q. Epub 2014 Feb 14.
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.
L-组氨酸铜（II）用于治疗一种名为门克斯病的罕见神经系统疾病。已获得气相L-组氨酸铜（II）配合物的红外多光子解离（IRMPD）振动光谱。将该光谱与在B3LYP/6-311+G**理论水平下获得的最低能量计算光谱进行了比较。两种物种CuHis1和CuHis2的吉布斯自由能非常接近，并且两者计算出的振动光谱与实验观察到的IRMPD光谱吻合良好。第一种结构在同一平面上表现出四个组氨酸-铜相互作用和第五个平面外相互作用。第二种结构在同一平面上表现出四个组氨酸-铜相互作用。实验光谱与计算光谱吻合良好这一事实为L-组氨酸铜（II）配合物的气相结构提供了相当多的见解。
