The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b...The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b=0.951 9(3) nm, c=1.108 4(3) nm, α=78.260(5)°, β=70.179(4)°, γ=68.594(4)°, V=0.709 4(4) nm3, Z=1, Dc=1.595 g·cm-3, μ(Mo Kα)=9.57 cm-1, F(000)=342, R1=0.021 7, wR=0.056 6. The bond length Sn-C is 0.216 9(2) nm,The Sn-O is 0.217 64(15) nm, The Sn-N is 0.233 89(16) nm.This compound is monomeric, with six-coordinated tin atom in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and characteristics of some frontier molecular orbitals have been investigated. CCDC: 286107.展开更多
文摘The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b=0.951 9(3) nm, c=1.108 4(3) nm, α=78.260(5)°, β=70.179(4)°, γ=68.594(4)°, V=0.709 4(4) nm3, Z=1, Dc=1.595 g·cm-3, μ(Mo Kα)=9.57 cm-1, F(000)=342, R1=0.021 7, wR=0.056 6. The bond length Sn-C is 0.216 9(2) nm,The Sn-O is 0.217 64(15) nm, The Sn-N is 0.233 89(16) nm.This compound is monomeric, with six-coordinated tin atom in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and characteristics of some frontier molecular orbitals have been investigated. CCDC: 286107.
