Crystal Structure and Quantum Chemistry ofCu(Ⅱ)(Me6144,11-dieneN4)(ClO4)2

The tetraaza macrocyclic ligand，5，7，7，12，14-hexamethyl-1，4，8,11-tetraazcyclotetradeca -4，11-diene（Me6 ［ 14］4，11-dieneN4）and copper （Ⅱ）result in the formation of macrocyclic complex. The crystal structure of the macrocyclic copper complex ｛Cu（Ⅱ）（Me6 ［ 14］4，11-dieneN4）｝2 + has been determined by X-ray diffraction method. A quantum chemistry calculation is used by means of G98W package and taking LanL2DZ basis set. The crystal belongs to monoclinic space group P21 / c with a = 1. 0483（ 4 ），b = 1. 6956（ 2 ），c =1. 3838（2）nm，β = 105. 11（2）o，V = 2. 37479（10）nm3，Z = 4，Dc = 1. 518 g / cm3，μ = 11. 92 cm- 1，F（000）=1132，final R = 0. 042 for 4292 unique reflection. The title compound，｛Cu（Ⅱ）（Me6 ［ 14］4，11-diene N4）｝2 + ，is a 14-membered tetraaza macrocyclic mononuclear complex in which the Cu atom is a distorted square-planar coordinated by four N atoms. The distortion of molecule is explicated by the N - Cu - N angle and by the diatance of N atoms. The macrocyclic complex is in stable folded configuration where the six-membered rings are in chair form and five-membered rings are in half-chair form. The macrocyclic complex is similar to boat conformation，while C（6）and C（ 15 ）form the structure as flagpole carbon. The non-bond distances between C（ 6 ）? C（ 15 ）is 0. 437 nm.