Hu Shu-Xian, Liu Hai-Tao, Liu Jing-Jing, Zhang Ping, Ao Bingyun
Beijing Computational Science Research Center, Beijing 100193, China.
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.
ACS Omega. 2018 Oct 23;3(10):13902-13912. doi: 10.1021/acsomega.8b01324. eCollection 2018 Oct 31.
Systematic americyl-hydration cations were investigated theoretically to understand the electronic structures and bonding in [(AmO)(HO) ] ( = 1-6). We obtained the binding energy using density functional theory methods with scalar relativistic and spin-orbit coupling effects. The geometric structures of these species have been investigated in aqueous solution via an implicit solvation model. Computational results reveal that the complexes of five equatorial water molecules coordinated to americyl ions are the most stable due to the enhanced ionic interactions between the AmO cation and multiple oxygen atoms as electron donors. As expected, Am-O bonds in such series are electrostatic in nature and contain a generally decreasing covalent character when hydration number increases.
对系统性的酰基水合阳离子进行了理论研究，以了解[(AmO)(HO) ]（ = 1-6）中的电子结构和键合情况。我们使用具有标量相对论和自旋轨道耦合效应的密度泛函理论方法获得了结合能。通过隐式溶剂化模型研究了这些物种在水溶液中的几何结构。计算结果表明，由于AmO 阳离子与作为电子供体的多个氧原子之间增强的离子相互作用，五个赤道水分子与酰基离子配位的配合物最稳定。正如预期的那样，该系列中的Am-O键本质上是静电的，并且随着水合数的增加，共价特性通常会降低。
