Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza - Università di Roma, Piazzale A. Moro 5, 00185 Rome, Italy.
J Chem Phys. 2012 Jul 14;137(2):024307. doi: 10.1063/1.4732583.
Infrared multiple-photon dissociation spectroscopy has been used to record vibrational spectra of charged copper-resveratrol complexes in the 3500-3700 cm(-1) and 1100-1900 cm(-1) regions. Minimum energy structures have been determined by density functional theory calculations using plane waves and pseudopotentials. In particular, the copper(I)-resveratrol complex presents a tetra-coordinated metal bound with two carbon atoms of the alkenyl moiety and two closest carbons of the adjoining resorcinol ring. For these geometries vibrational spectra have been calculated by using linear response theory. The good agreement between experimental and calculated IR spectra for the selected species confirms the overall reliability of the proposed geometries.
红外多光子解离光谱已被用于记录带电荷的铜-白藜芦醇配合物在 3500-3700 cm(-1) 和 1100-1900 cm(-1) 区域的振动光谱。使用平面波和赝势的密度泛函理论计算确定了最低能量结构。特别是，铜（I）-白藜芦醇配合物呈现出四配位的金属，与烯基部分的两个碳原子和相邻的间苯二酚环的两个最近的碳原子结合。对于这些几何形状，通过线性响应理论计算了振动光谱。所选物种的实验和计算红外光谱之间的良好一致性证实了所提出的几何形状的整体可靠性。
