| 二氯吗啉双胍合铜(Ⅱ)的分子结构和电子结构 |
| MOLECULAR STRUCTURE ANE ELECTRONIC STRUCTURE OF MORPHOLINE BI-GUANIDO DICHLORO COPPER(Ⅱ) |
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| 摘要: 本文报道二氯吗啉双胍合铜的晶体结构和电子结构研究。晶体属单斜晶系,空间群P21/n。晶胞参数:a=7.739(2)Å,b=11.593(3)Å,c=12.347(3)Å;β=96.43°(2),Z=4,晶胞体积V=1100.78Å3,理论计算密度Do=1.844g·cm-3。用重原子法及差值Fourier合成解出结构,最后的R值为0.044。每个分子中,Cu(Ⅱ)为四配位的平面四边形构型,两个Cl-处于顺式。吗琳双胍中的两个N原子与Cu(Ⅱ)螯合成共平面的六员环,螯合环及环外C-N键间形成共轭π键。用CNDO/2方法研究了配合物的电子结构。 |
| 关键词: 铜 晶体结构 分子构型 电子结构 |
| 基金项目: |
| Abstract: The crystal and electronic structure of morpholine biguanido dichloro copper(Ⅱ) has been studied. The crystal is monoclinic with space group P21/n, a= 7.739(2)Å, b=11.593(3)Å, c= 12.347(3)Å, β= 96.43°(2) , Z = 4. A final R is 0.044. The title compound is a square planar complexwith two Cl atoms and two N atoms of biguanide which forms sixmem-bered planar chelating ring with Cu(Ⅱ) atom. The average bond lengths pf Cu-N and Cu-Cl are 1.926 and 2.268Å, respectively. The bond length for Cu-N is shorter than a typical Cu-N bond(1.98-2.00Å), all the bond lengths for C-N in the chelating ring and out of it are shorter than a typical C-N bond length. All this show that a conjugate bond system between chelating ring and C-N bonds out of the ring is formed.The electronic structure of the title compound is calculated by CNDO /2 method. The unusual bond length between Cu-N and C-N are discussed and a conjugate bond system between chelating ring and C-N bonds out of the ring are confirmed. |
| Keywords: copper crystal structure molecular configuration electronic structure |
| 投稿时间：1987-06-05 |
| 摘要点击次数: 1437 |
| 全文下载次数: 1663 |
| 汪义军,曲筠,管荫桐,唐雯霞,戴安邦,朱忠和,卢云锦.二氯吗啉双胍合铜(Ⅱ)的分子结构和电子结构[J].无机化学学报,1988,4(1):83-90. |
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