摘要
The novel dibenzyltin bis(2-quininate) has been synthesized. The crystal structure of the complex was determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/c with a=1.840 05(14) nm, b=2.353 66(18) nm, c=2.044 31(16) nm, β=99.3130(10)°, V=8.736 9(12) nm3, Z=4, Dc=1.507 g·cm-3, μ(Mo Kα)=9.21 cm-1, F(000)=4 016, R1=0.041 4, wR=0.082 1. In this compound, the tin atom rendered six-coordinated 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 composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 609510.
The novel dibenzyltin bis（2-quininate） has been synthesized. The crystal structure of the complex was determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/c with a=1.840 05（14） nm, b= 2.353 66（18） nm, c=2.044 31（16） nm,/3=99.3130（10）°, V=8.736 9（12） nm^3, Z=4, Dc=1.507 g.cm^-3,μ（Mo Ka）=9.21 cm^-1, F（000）=4 016, R1=0.041 4, wR=0.082 1. In this compound, the tin atom rendered six-coordinated in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lan12dz basis set. The stabilities of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC： 609510.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2006年第7期1321-1326,共6页
Chinese Journal of Inorganic Chemistry
基金
湖南省自然科学基金(No.05JJ40015)
衡阳市科技局(No.2005KG01-09)资助项目
