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DFT Study on the Complexation of Protonated Acetophenone-Water Clusters
Xu Xuesong
Author NameAffiliationE-mail
Xu Xuesong Department of Physics, Dalian Maritime University, Dalian 116026 xxsdl@yahoo.com.cn  
Abstract:
The structure and growth trend of the protonated acetophenone-water clusters have been investigated using the DFT-B3LYP method combined with the standard 6-31+G(d,p) basis set. In order to obtain more accurate single-point energy the B3LYP/6-311++G(3df,2p) method was adapted. The results show that the formation of H+C8H8O-H2O is a barrierless reaction process and the equilibrium distance between the proton and the O atom in C8H8O molecule is 1.015 A. For H+C8H8O-(H2O)n(n=1,2,3) clusters, the proton lies between the acetophenone molecule C8H8O and the water molecule H2O. The distance between the proton and the O atom of the C8H8O molecule increased from n=1 to n=3; C8H8O-H+-H2O can be regarded as an solvation shell. For H+C8H8O (H2O)n (n=4,5,6,7,8) clusters, the proton lies between the two H2O molecules forming a H5O2+ structure, C8H8O-H5O2+ is an important structure, which the other H2O molecules will attack from different sides.
Key words:  Protonated, Acetophenone-water clusters, DFT method
FundProject:
用密度泛函方法研究质子化苯基丙酮-水团簇
许雪松
摘要:
应用密度泛函B3LYP/6-31+G(d,p)计算方法, 对质子化苯基丙酮-水团簇这个弱相互作用体系进行了全自由度能量梯度优化, 得到该系列团簇的稳定结构. 结果表明, H+C8H8O-H2O团簇的形成过程为一无能垒的反应过程, 在质子与C8H8O分子中O原子的距离为1.015 A时达到平衡几何. 对H+C8H8O-(H2O)n(n=1,2,3)团簇, 质子位于C8H8O分子和水分子之间, 且随着团簇尺寸的增加, 质子与C8H8O分子中O原子之间的距离也增加; C8H8O-H+-H2O可以视为溶剂壳. 而
关键词:  质子化  团簇  B3LYP方法
DOI:10.1088/1674-0068/18/6/947-951
分类号: