铜配合物的分子几何结构模拟方法研究  

MOLECULAR GEOMETRY MODELING OF COPPER COMPLEXES

作　　者：刘琼[1] 李海平[1] 徐小燕[1] 黄凤仙[1] 陈希[1] 王明召[1] 

机构地区：[1]北京师范大学放射性药物教育部重点实验室北京师范大学化学学院,北京100875

出　　处：《北京师范大学学报（自然科学版）》2007年第5期533-537,共5页Journal of Beijing Normal University(Natural Science)

摘　　要：对比和评价了用分子力学MM+法和半经验PM3法模拟23个铜配合物分子几何结构的结果.MM+法对四配位配合物的几何模拟结构与晶体结构差别大而不适于模拟这类分子,其可以模拟五配位三元配合物,预计这种配合物Cu—N键和Cu—O键的偏差将分别高达(9.45±0.062)%和(18.2±0.110)%.PM3方法可以较好地模拟所考察的各种类型铜配合物,预计四配位配合物的Cu—N键和Cu—O键的偏差分别为(3.26±0.023)%和(2.77±0.023)%.而3+1+1型配合物的该偏差分别为(5.18±0.032)%和(4.31±0.037)%.Twenty three copper complexes are optimized with molecular mechanics MM ＋ method and semi-empirical PM3 method, and evaluated by comparing the coordination polyhedron as well as the length of coordination bond to those in crystal structures. Both methods produce shorter coordination bond than that in crystal. MM＋ method is not good for modeling the four-coordinated molecules because of greater distinction in the coordination polyhedron and the bond length, but is not bad for five-coordinated molecules, with the mean relative deviations of Cu-N and Cu-O bond lengths of （9.45 ± 0. 062）% and （18. 2 ± 0. 110）% shorter, respectively. PM3 method performs well for all copper complexes studied in both the coordination polyhedron and the bond length. The mean relative deviation of Cu-N and Cu-O bond lengths of four-coordinated molecules is （3.26±0. 023）% and （2.77±0. 023）%, respectively; and that of 3＋1＋1 complexes is （5.18± 0. 032）% and （7.16±0. 048）% separately.

关 键 词：铜配合物 几何结构模拟 MM+ PM3 

分 类 号：O614.121[理学—无机化学]