经过三步反应合成了红色晶体,双六甲基二硅胺基二甲基硅基环戊二烯基稀土二价镱配合物[η5-C5H4S iM e2N(S iM e3)2]2Yb(Ⅱ).2THF,X射线衍射结果表明,[η5-C5H4S iM e2N(S iM e3)2]2Yb(Ⅱ).2THF属于单斜晶系,空间群为P21/c,a=1.646 87(1...经过三步反应合成了红色晶体,双六甲基二硅胺基二甲基硅基环戊二烯基稀土二价镱配合物[η5-C5H4S iM e2N(S iM e3)2]2Yb(Ⅱ).2THF,X射线衍射结果表明,[η5-C5H4S iM e2N(S iM e3)2]2Yb(Ⅱ).2THF属于单斜晶系,空间群为P21/c,a=1.646 87(12)nm,b=0.907 70(6)nm,c=3.049 4(3)nm,β=93.642(4),°V=4.549 3(6)nm3,Z=2,C34H72N2O2S i6Yb,Mr=1 905.41,Dc=1.288 g/cm3,F(000)=1 840.00,μ(MoKα)=22.42 cm-1(λ=0.071 070 nm)。收集独立衍射点7 814个,将其中I>3.00σ(1)的用于结构解析,用全矩阵最小二乘法校正,得最终偏离因子R=0.039,Rw=0.050。8配位的中心镱原子与2个四氢呋喃的氧及2个环戊二烯基配位形成扭曲的四面体结构。展开更多
The reaction of LnCl 3 with two equivalents of 2,4-dimethyl-pentadienyl potassium affords (2,4-C 7H 11 ) 3Ln(Ln=Dy,Er). The compound (2,4-C 7H 11 ) 3Dy(1), crystallized from a mixed solvent of hexane and THF has a tri...The reaction of LnCl 3 with two equivalents of 2,4-dimethyl-pentadienyl potassium affords (2,4-C 7H 11 ) 3Ln(Ln=Dy,Er). The compound (2,4-C 7H 11 ) 3Dy(1), crystallized from a mixed solvent of hexane and THF has a triclinic space group Pl with a =1 270 2(2) nm, b = 1 290 8(2) nm, c =0 847 9(2) nm, α =91 48(2)°, β =108 41(2)°, γ =118 41(2)°, Z =2. The compound (2,4-C 7H 11 ) 3Er(2) was crystallized from toluene in triclinic P l- with a =0 909 5(3) nm, b =1 407 2(3) nm, c =1.657 7(6) nm, α =106 66(2)°, β =93 77(3)°, γ =89 76(2)°, Z =4. Both structures were solved by using direct methods and refined by block-matrix least-squares to final values of R =0 039 for 1 and R =0 067 for 2. A comparison of some significant structural parameters in (2,4-C 7H 11 ) 3Ln(Ln=Dy,Er) with those from other analogues (2,4-C 7H 11 ) 3Ln(Ln=Nd,Gd) was made.展开更多
Electronic structure of the title compound is studied based on the CNDO/ 2 calculations. The bonding interactions in the complex are discussed on the basis of molecular orbital components, charge distribution and bond...Electronic structure of the title compound is studied based on the CNDO/ 2 calculations. The bonding interactions in the complex are discussed on the basis of molecular orbital components, charge distribution and bond orders. The calculated results and the discussion are beneficial to the understanding of the structure and properties of this sandwich-like comppund.展开更多
基金special fuuds for Major State Basic Research projects!(project No.G19990 6 480 1)
文摘The reaction of LnCl 3 with two equivalents of 2,4-dimethyl-pentadienyl potassium affords (2,4-C 7H 11 ) 3Ln(Ln=Dy,Er). The compound (2,4-C 7H 11 ) 3Dy(1), crystallized from a mixed solvent of hexane and THF has a triclinic space group Pl with a =1 270 2(2) nm, b = 1 290 8(2) nm, c =0 847 9(2) nm, α =91 48(2)°, β =108 41(2)°, γ =118 41(2)°, Z =2. The compound (2,4-C 7H 11 ) 3Er(2) was crystallized from toluene in triclinic P l- with a =0 909 5(3) nm, b =1 407 2(3) nm, c =1.657 7(6) nm, α =106 66(2)°, β =93 77(3)°, γ =89 76(2)°, Z =4. Both structures were solved by using direct methods and refined by block-matrix least-squares to final values of R =0 039 for 1 and R =0 067 for 2. A comparison of some significant structural parameters in (2,4-C 7H 11 ) 3Ln(Ln=Dy,Er) with those from other analogues (2,4-C 7H 11 ) 3Ln(Ln=Nd,Gd) was made.
文摘Electronic structure of the title compound is studied based on the CNDO/ 2 calculations. The bonding interactions in the complex are discussed on the basis of molecular orbital components, charge distribution and bond orders. The calculated results and the discussion are beneficial to the understanding of the structure and properties of this sandwich-like comppund.
