| N-(邻-氯苯基)氨基乙酸铜(Ⅱ)和N-(邻-甲基苯基)氨基乙酸铜(Ⅱ)的合成、晶体结构和电子结构 |
| SYNTHESIS,CRYSTAL AND ELECTRONIC STRUCTURES OF COMPLEXES OF Cu(Ⅱ) WITH N-(o-CHLOROPHENYL)GLYCINE AND N-(o-METH YLPHENYL)-GLYCINE |
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| 摘要: 合成了N-(邻氯苯基)氨基乙酸铜(Ⅱ)和N-(邻甲基苯基)氨基乙酸铜(Ⅱ)的单晶体,测定了它们的晶体结构,并对其电子结构进行EHMO计算。N-(邻氯苯基)氨基乙酸铜(Ⅱ)属单斜晶系,空间群P21/a.a=8.786(4),b=7.777(2),c=11.956(2)Å,β=96.01(3)°,V=812.4Å3,Z=2,Dc=1.77g·cm-3;N-(邻甲基苯基)氨基乙酸铜(Ⅱ)属单斜晶系,空间群P21/a,a=8.925(6),b=7.973(8),c=11.856(9)Åβ=96.23(6)°,V=838.6Å,Z=2,Dc=1.55g·cm-3。两配合物互为异质同晶。配合物中,铜原子为分子的对称中心,并与两个配位体的两个羧基氧和两个氨基氮原子形成四方形配位结构,平均Cu-O键长为1.902Å,Cu-N为2.050Å。量子化学计算表明,在配位键的形成中,铜原子的d轨道的作用均不大,但配体中苯环上取代基的性质对Cu-N键强度有一定影响。 |
| 关键词: 铜 N-取代氨基酸 晶体结构 电子结构 |
| 基金项目: |
| Abstract: The title compounds,Cu(ClC6H4NHCH2COO)2(1)and Cu(CH3C6H4NHCH2COO)2(2) have been prepared.The crystal structures of(1)and(2)have been dctcrmind with an Enraf-Nonius CAD4 diffractomcter,using Cu-Ka radiation.The crystallographic data arc as fol1ows:(1)monoclinic,spacegroup P21/,a=8.786,b=7.777,c=11.956Å,β=96.01,V=812.4Å3,Z=2;(2) monoclinic,space group P21/a,a=8.925,b=7.973,c=11.856Å,β=96.23,V=838.6Å3,Z=2.The final deviation factors for (1) are R=0.057,R w=0.044 and R=0.066,Rw=0.076 for(2).The molecular drawing of(1) is shown in Fig.1,and that of(2)in Fig.2.In compound (1),the Cu atom is located at a crystallographic center,and coordinated by four atoms.O(1),O(1'),N(1),N(1'),which arc coplanar with the Cu atom,the bond distances for Cu-O(1) and Cu-N(1) are 1.899 and 2.053Å,the O(1)-Cu-N(1) angle is 85.62°,thc corresponding values for (2) are 1.905,2.047Åand 85.22°respectively.The electronic structures of(1)and(2)have been calculated with EHMO program,using M-160 computcr.Thc results showed that the molecular orbitals with lower energy are mainly composed of atomic orbitals from the ligands,the 3d orbitals of the Cu atom are much less involved in bond formation than its 4s and 4p orbitals. |
| Keywords: copper N-substituted glycinc crystal structure electronic structure |
| 投稿时间：1987-07-24 |
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| 缪方明,王瑾玲,郝金库,陈荣悌,刘恒潜.N-(邻-氯苯基)氨基乙酸铜(Ⅱ)和N-(邻-甲基苯基)氨基乙酸铜(Ⅱ)的合成、晶体结构和电子结构[J].无机化学学报,1989,5(1):41-49. |
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