A new ternary cluster anion [Au（η^2-Sn2Sb2）2]^3- was synthesized and identified. The electronic structure of[Au（η^2-Sn2Sb2）2]^3- was analyzed by means of DFT calculations. The electronic energy and energy gap in...A new ternary cluster anion [Au（η^2-Sn2Sb2）2]^3- was synthesized and identified. The electronic structure of[Au（η^2-Sn2Sb2）2]^3- was analyzed by means of DFT calculations. The electronic energy and energy gap indicate that [Au（η^2-Sn2Sb2）2]^3- features coplanar faces AuSn_2 in which gold is directly coordinated by four tin atoms. Molecule orbital composition analysis indicates that d-orbital in Au atom contributes to bonding. Charge decomposition analysis（CDA） shows that electron donation and back donation are the key factors forming planar conformation of Au atom in [Au（η^2-Sn2Sb2）2]^3-. Meanwhile, the calculated Mayer bond order indicates relatively weaker interactions between Au and coordinated tetrahedral [Sn2Sb2]^2-.展开更多
基金supported by National Natural Science Foundation of China(21171162).Thanks for Computing center of Jilin Province
文摘A new ternary cluster anion [Au（η^2-Sn2Sb2）2]^3- was synthesized and identified. The electronic structure of[Au（η^2-Sn2Sb2）2]^3- was analyzed by means of DFT calculations. The electronic energy and energy gap indicate that [Au（η^2-Sn2Sb2）2]^3- features coplanar faces AuSn_2 in which gold is directly coordinated by four tin atoms. Molecule orbital composition analysis indicates that d-orbital in Au atom contributes to bonding. Charge decomposition analysis（CDA） shows that electron donation and back donation are the key factors forming planar conformation of Au atom in [Au（η^2-Sn2Sb2）2]^3-. Meanwhile, the calculated Mayer bond order indicates relatively weaker interactions between Au and coordinated tetrahedral [Sn2Sb2]^2-.
