A new copper-thiolate cluster assembled framework[Cu2(μ4-SCH3)Cl]n(1),has been solvothermally synthesized through in situ reaction viz.,in situ ligand generation and metal reduction.Compound 1 represents the first 3 ...A new copper-thiolate cluster assembled framework[Cu2(μ4-SCH3)Cl]n(1),has been solvothermally synthesized through in situ reaction viz.,in situ ligand generation and metal reduction.Compound 1 represents the first 3 D framework based on Atlas-sphere functionalized by singleμ2-Cl groups.DOS calculation reveals the interaction of electronic structures.It is found that the HOMO is mainly distributed on Cl,Cu and S bonding orbitals,while the LUMO is dominated by Cu-Cl antibonding orbitals.展开更多
基金the National Natural Science Foundation of China(Nos.21861012 and 21603109)the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)+6 种基金the Natural Science Foundation of Guizhou Education Commission(Nos.2018148 and 2018016)Guizhou Science&Technology Commission(Nos.20201Z005,20191157 and 20191156)the Natural Science Foundation of Shandong Provinceof China(No.ZR2016BM14)Tai’an Science&Technology Project(No.2016GX1046)the Postgraduate Foundation of Taishan University(No.Y2015-1-011)the Natural Science Foundation of Guizhou Minzu University(No.GZMU2019YB06)the Natural Science Foundation of Liaoning Shihua University(No.2019XJJL019)。
文摘A new copper-thiolate cluster assembled framework[Cu2(μ4-SCH3)Cl]n(1),has been solvothermally synthesized through in situ reaction viz.,in situ ligand generation and metal reduction.Compound 1 represents the first 3 D framework based on Atlas-sphere functionalized by singleμ2-Cl groups.DOS calculation reveals the interaction of electronic structures.It is found that the HOMO is mainly distributed on Cl,Cu and S bonding orbitals,while the LUMO is dominated by Cu-Cl antibonding orbitals.
