Department of Physics, Banaras Hindu University, Varanasi 221 005, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Aug;112:410-6. doi: 10.1016/j.saa.2013.04.040. Epub 2013 Apr 19.
The coordination properties of copper with adenine have been studied by the analyzing the changes in Fourier Transform Infra-red (FTIR) and Raman spectra of adenine and adenine-copper complex. The geometry of adenine and adenine copper complex were optimized and theoretical Infra-red and Raman spectra of the optimized structures were calculated using Density Functional Theory (DFT). During synthesis of adenine-copper complex specific procedure was adopted to attach the Cu atom with particular N-atom of adenine (N9). The results of Raman and DFT confirmed the attachment. The Raman bands at 625, 330 and 230 cm(-1) of adenine-copper complex contain significant contribution of the vibrational motions of Cu metal coordinated to N9 and Cl atoms. The DFT calculations give additional vibrational modes containing the Cu, N9 and N9* atoms, which are not observed in FTIR and Raman spectra. The Raman, IR and DFT study confirm that Cu metal has good binding affinity to the isolated adenine base.
已通过分析腺嘌呤的傅里叶变换红外（FTIR）和拉曼光谱来研究铜与腺嘌呤的配位性质。优化了腺嘌呤和腺嘌呤-铜配合物的几何形状，并使用密度泛函理论（DFT）计算了优化结构的理论红外和拉曼光谱。在合成腺嘌呤-铜配合物时，采用特定程序将 Cu 原子与腺嘌呤（N9）的特定 N-原子连接。拉曼和 DFT 的结果证实了这种连接。腺嘌呤-铜配合物的拉曼带在 625、330 和 230 cm(-1)处包含了与 N9 和 Cl 原子配位的 Cu 金属振动运动的显著贡献。DFT 计算给出了包含 Cu、N9 和 N9*原子的其他振动模式，这些模式在 FTIR 和拉曼光谱中未观察到。拉曼、IR 和 DFT 研究证实，Cu 金属与分离的腺嘌呤碱基具有良好的结合亲和力。
