摘要
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.
Using the hybrid DFT-B3 LYP method,we have investigated the ionone compounds as the representation of cyclogeraniane,including the equilibrium geometries,electron transfer,IR spectra,and electron affinity,etc.The results suggest that the adsorbed position mainly appears on C=O bond forα-ionone,and C=C and C=O bonds forβ-ionone.It is also found that the electron largely transfers from the ionone to the Ag4 cluster,indicating the silver cluster 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 ionization potential becomes small when theα-andβ-ionones are adsorbed on the Ag_4 surface,especially theα-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 science.
出处
《化学研究》
CAS
2015年第6期608-613,共6页
Chemical Research
基金
陕西省自然科学基金(2014JM2-2019
2014JM2046)
陕西省教育厅基金(14JK2128)
西安市文理专项(CXY1352WL20
CXY1443WL03)
博士启动基金
关键词
生物分子
吸附
结构
电子性质
biomolecules
adsorption
structure
electronic property
