title: First principles study on the solvation and structure of C2O4(2-)(H2O)n, n = 6-12.
abstract: 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.
authors.affiliation: Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, Hong Kong, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Gao
authors.forename: Zhi-Feng
authors.initials: ZF
authors.lastname: Liu
mesh_terms: D002244:Carbon / Q000737:chemistry; D004583:Electrons; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D010070:Oxalates / Q000737:chemistry*; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D010070:Oxalates; D012997:Solvents; D014867:Water; D002244:Carbon