Gao Bing, Liu Zhi-Feng
Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, Hong Kong, China.
J Phys Chem A. 2005 Oct 13;109(40):9104-11. doi: 10.1021/jp052968t.
The structures and energies of hydrated oxalate clusters, C2O4(2-)(H2O)n, n = 6-12, are obtained by density functional theory (DFT) calculations and compared to SO4(2-)(H2O)n. Although the evolution of the cluster structure with size is similar to that of SO4(2-)(H2O)n, there are a number of important and distinctive futures in C2O4(2-)(H2O)n, including the separation of the two charges due to the C-C bond in C2O4(2-), the lower symmetry around C2O4(2-), and the torsion along the C-C bond, that affect both the structure and the solvation energy. The solvation dynamics for the isomers of C2O4(2-)(H2O)12 are also examined by DFT based ab initio molecular dynamics.
通过密度泛函理论（DFT）计算得到了水合草酸盐簇C2O4(2-)(H2O)n（n = 6 - 12）的结构和能量，并与SO4(2-)(H2O)n进行了比较。尽管簇结构随尺寸的演化与SO4(2-)(H2O)n相似，但C2O4(2-)(H2O)n有许多重要且独特的特征，包括由于C2O4(2-)中的C - C键导致的两个电荷分离、C2O4(2-)周围较低的对称性以及沿C - C键的扭转，这些都会影响结构和溶剂化能。还通过基于DFT的从头算分子动力学研究了C2O4(2-)(H2O)12异构体的溶剂化动力学。
