화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.31, 6880-6886, 2005
Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations
The photoelectron spectra of NiCN-, PdCN-, PtCN-, HNiC2H-, Ni(C2H)(2)(-), PdC2H-, and PtC2H- are presented along with density functional theory calculations. Linear structures are predicted for all anions and neutrals. NiCN- and NiCN are predicted to have (3)Delta and (2)Delta ground states, respectively. HNiC2H- and Ni(C2H)(2)(-) are predicted to have (2)Delta and (2)Delta(g) anion and (3)Delta and (3)Pi(g) neutral ground states, respectively. The palladium and platinum cyanide and acetylides have (1)Sigma(+) anion and (2)Sigma(+) neutral ground states. Simulations generated from the calculated parameters are compared to observed spectra, and molecular orbital diagrams are presented to compare the bonding in these species.