四川大学学报（自然科学版）2013，Vol.50Issue(1)：110-114,5.DOI:10.3969/j.issn.0490-6756.2013.01.021
4-吡啶-3-苯甲酸构筑的三维Cu(Ⅱ)配合物及理论计算
One 3D Cu(Ⅱ) complex based on 4-pyridin-3-yl-benzoic acid and theoretical computation
摘要
Abstract
A novel coordination compound[Cu2 (4,3-pybz)4 (H2O)3n(D (4,3-Hpybz = 4-pyridin-3-yl-benzoic acid) has been synthesized by the hydrothermally method. The structure was characterized by means of elemental analysis, IR spectroscopy, TGA analyses, and single-crystal X-ray diffraction. Com-poundlcrystallizes in monoclinic system, space group C2/c. Crystal data of compoundlare;a = 1. 2004 (3)nm, 6=1. 52305(4)nm, c=2. 23362(6)nm, β=95. 94°, Z=4, V = 4. 06173(18)nm3, Mτ = 937. 90, Dc= 1. 694Mg · m-3, F(000)= 2072, GOF=1. 089, The final R1 is 0. 0650. Compoundl shows a 3D (3,6)-connected network topology, in which manganese atom acts as six-connected nodes, and the 4,3-Hpybz ligands serve as the two-connected spacers and three-connected nodes, respectively. At the same time, the experimental structure was optimized and the magnetic coupling behavior of compoundl was studied using the Broken Symmetry (BS) methods.关键词
4-吡啶-3-苯甲酸/晶体结构/理论计算Key words
4-pyridin-3-yl-benzoic acid/ crystal structure/ density functional theory分类
化学化工引用本文复制引用
唐龙,吴亚盘,付峰,魏清渤,曹佳,郭海康..4-吡啶-3-苯甲酸构筑的三维Cu(Ⅱ)配合物及理论计算[J].四川大学学报（自然科学版）,2013,50(1):110-114,5.基金项目
陕西省教育厅专项科研基金(2010JK905,2010JK903) （2010JK905,2010JK903）
