亚砜钯(Ⅱ)配合物中卤素配位效应的理论研究  

Theoretical Study on Sulfoxide-palladium (Ⅱ) Complexes with Halogen Ligand

作　　者：徐志广[1] 潘雄斌 詹清光[1] 

机构地区：[1]华南师范大学化学与环境学院,广东广州510006

出　　处：《广东化工》2011年第4期276-277,共2页Guangdong Chemical Industry

基　　金：广东省自然科学基金项目(8451063101000731);广东省教育厅育苗工程项目(LYM09053)

摘　　要：采用密度泛函理论方法BHandH在6-31G*基组水平上对trans-PdCl2XL(X=F,Cl,Br,I;L=DPSO,DHSO)。考察卤素元素对亚砜钯(Ⅱ)配合物的结构影响。结果显示随卤素的原子序数增大,Pd-S键长逐渐增大,配位键被削弱,前线轨道能差减少,而电荷转移量变化不大。两体系比较Pd(Ⅱ)-DHSO配合物的电荷转移(CT)大于Pd(Ⅱ)-DPSO配合物体系。trans-PdCl2XL（X= F,Cl,Br,I;L=DPSO,DHSO） complexes were calculated to investigate halogen ligand effects by using BHandH method at 6-31G＊ basis set level.The palladium metal ion and iodine atom are using LanL2DZ basis set.The calculation result of sulfoxide palladium（Ⅱ） complexes indicates that the heavier halogen ligand could weaken the Pd-S bond with longer bond length and decrease E of front orbitals.It is found that charge transfer capacity of di-hexyl sulfoxide palladium（Ⅱ） complex in the Pd-S bonding was stronger than that of di-phenyl sulfoxide palladium（Ⅱ） complex.There is few difference of charge transfer capacity in same type complex of various halogen ligands.

关 键 词：密度泛函方法 亚砜 钯(Ⅱ)配合物 

分 类 号：O614.823[理学—无机化学]