The tri(o-chlorobenzyl)tin chloride as well as the tri(o-fluorobenzyl)tin was treated with aqueous solutio n of NaOH to formed theμ-oxygen-bis[tri(o-chlorobenzyl)tin]andμ-oxygen-bis[tri(o-fluorobenzyl)tin],respectively.The crystal and molecular structure s of compound were determined by X-ra y diffraction.The crystal(1)belongs to triclinic space groupP1with a=1.0195(5),b=1.0951(6),c=1.0986(6)nm,α=118.250(7),β=104.923(7),γ=99.534(8)°,V=0.9827(9)nm 3 ,Z =1,D x =1.701g·cm -3 ,μ(Mo Kα)=17.12cm -1 ,F(000)=498,R 1 =0.0680,w R 2 =0.13014.The crystal(2)are triclinic,space groupP1with a=0.9635(3),b=1.0797(4),c=1.0852(3)nm,α=105.807(5),β=90.551(6),γ=116.382(5)°,V=0.9619(6)nm 3 ,Z =2,D x =1.595g·cm -3 ,μ(Mo Kα)=13.62cm -1 ,F(000)=458,R 1 =0.0268,w R 2 =0.0674.The bond lengths of Sn-C is 0.2128(9)～2.162(12)nm and 0.2155(4)～0.2162(3)nm,and the Sn-O is 0.1901nm and0.19166(6)nm,respectively.The bond angle Sn-O-Sn is 180.0(0)°.The tin atom has a distorted tetrah edral geometry.The composition characte ristics of some frontier molecular o rbitals have been investigated by me ans of G98W package and taking Lanl2dz basis set.(1)CCDC:184751,(2)CCDC:187572.
The crystal structure of tricarbonylpentamethyldisilanylcyclopentadienyl chloro molybdenum complex [Mo(eta5 C5H4Si2Me5)(CO)3Cl] has been determined by X ray diffraction method.A quantum chemistry calculation by means of G98W package and taking LanL2DZ basis set.The crystal belongs to orthorhombic spacegroup Pbca with a=1.5812(5), b=1.7307(3), c=1.3339(2)nm,V=3.650(1)nm3, Z=8, Dc=1.495 g·cm-3, μ(Mo Kα)= 9.97cm-1,F(000)=1664,final R=0.027 for 2590 unique reflection . The bond lengths of Mo Cl and is 0.250nm,and Mo CO is 0.198～0.202nm. The Mo atom has a distorted tetrahedral cone geometry.
