用密度泛函方法研究质子化苯基丙酮-水团簇 |
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作者单位: | 大连海事大学物理系,大连,116026 |
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摘 要: |
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关 键 词: | 质子化 团簇 B3LYP方法 |
DFT Study on the Complexation of Protonated Acetophenone-Water Clusters |
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Authors: | Xu Xuesong |
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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. |
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Keywords: | Protonated Acetophenone-water clusters DFT method |
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