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为更好地解释在丙酮分子的多光子电离/解离实验中观测到的主要产物是质子化的团簇离子的实验结果,采用密度泛函理论(DFT),对质子化丙酮分子团簇体系进行研究.计算结果表明,在(CH3COCH3)2H+团簇中,质子离其中一个丙酮分子的氧原子较近,这是由于在该几何构型中,质子作为桥氢把两个丙酮分子连接起来,形成了极性氢键O1—H+…O2的缘故,即氢键的方向性决定了团簇(CH3COCH3)2H+中两个氧原子的不等价.质子化丙酮分子团簇离子的形成是由于大尺寸团簇吸收能量被电离后,团簇内部发生重排的解离反应,继而得到一系列质子化的团簇离子.
In order to better explain the experimental results of the protonated cluster ions, the main product observed in the multiphoton ionization / dissociation experiment of acetone molecules was investigated by density functional theory (DFT). The protonated acetone molecular cluster system The results show that the protons in the (CH3COCH3) 2H + cluster are closer to the oxygen atom of one of the acetone molecules because the protons act as bridging hydrogen to link the two acetone molecules in the geometry, The formation of a polar hydrogen bond O1-H + ... O2 reason, that the directionality of the hydrogen bond determines the cluster (CH3COCH3) 2H + in the two oxygen atoms is not equivalent to the formation of protonated acetone molecular cluster ions is due to large When the size absorption energy of the size cluster is ionized, the rearranged dissociation reaction occurs within the cluster, and a series of protonated cluster ions are obtained.