title: Geometric structure of X(AuPH3)4+ (X = N, P, As, Sb): Td or C4v?
abstract: The geometric structures of X(AuPH3)4+ (X = N, P, As, Sb) compounds have been determined by DFT and ab-initio methods. In agreement with experiment, N(AuPH3)4+ is Td and As(AuPH3)4+ is C4v with an apical As atom. Calculated molecular and experimental crystal structure parameters are compared. The structures of X(AuPH3)4+ (X = P, Sb) are predicted. P(AuPH3)4+ favors Td, as confirmed by CC2. The closed-shell interaction distances of Au...Au from Xalpha are consistent with the experimental values. The electronic structures and chemical deformation densities are analyzed.
authors.affiliation: School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: Hua
authors.initials: H
authors.lastname: Fang
authors.forename: Shu-Guang
authors.initials: SG
authors.lastname: Wang