The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.
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.
The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.
