环香叶烷型化合物在金属团簇表面吸附的结构和电子性质

摘要

Using the hybrid DFT‐B3LYP method ,we have investigated the ionone compounds as the representation of cyclogeraniane ,including the equilibrium geometries ,electron trans‐fer ,IR spectra ,and electron affinity ,etc .The results suggest that the adsorbed position main‐ly appears on C = O bond for α‐ionone ,and C = C and C = O bonds for β‐ionone .It is also found that the electron largely transfers from the ionone to the Ag 4 cluster ,indicating the silver clus‐ter acts an electron receptor ,while the strong electronic characteristic of Ag4 cluster induces the obvious “red shift” of IR spectra .In addition ,the electron affinity becomes large ,and ioni‐zation potential becomes small when the α‐ and β‐ionones are adsorbed on the Ag4 surface ,es‐pecially the α‐ionone with Ag4 cluster is more stable .All of results will provide a significantly theoretical reference for future potential applications in the fields of chemistry and medical sci‐ence .%采用密度泛函理论中的 B3LYP 方法对环香叶烷型代表性化合物紫罗兰酮进行了理论研究，尤其是研究了其在银团簇表面吸附的几何结构、电荷转移、红外光谱和电子亲和能等性质。结果表明，α‐紫罗兰酮的吸附位点在 C ＝ O 键上，而β‐紫罗兰酮吸附位点在 C ＝ C（主要）和 C ＝ O 键上，并且这两种结构上的电荷都转移向银团簇，说明此银团簇可以作为较强的吸电子基存在。同时，由于银团簇较强的吸电子特性，导致红外光谱发生“红移”。研究也发现两种紫罗兰酮在团簇表面的吸附使得其电子亲和能变大，电离能变小，而吸附能的计算结果表明α‐紫罗兰酮与银团簇形成的配合物更加稳定。这些研究为探索其在化学和医学领域的潜在应用提供了重要的理论参考。