【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）A,b=11.593（3）A,c=12.347（3）A;β=96.43°（2）,Z=4,晶胞体积V=1100.78A,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。更多还原

【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) A, b=11.593(3)A, c= 12.347(3)A, 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 2.268A, respectively. The bond length for Cu-N is shorter than a typical Cu-N bond(1.98-2.00A), 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.更多还原