期刊论文

中文

计算机与应用化学

1001-4160

2010

27

12

1669-1672

10.3969/j.issn.1001-4160.2010.12.018

衡阳阳市科技计划项目（2009KJ26） 湖南省重点建设学科资助项目

本校为第一机构

以异烟酸和1,10-邻菲啰啉为配体通过水热反应合成了化学合物Mn(C6H4O2N)2(H2O)4,首次用X-射线单晶衍射仪测定了其晶体结构,同时使用G03程序对该化合物进行了量子化学计算,探讨了化合物的Wiberg键级、电荷布居及前线分子轨道的能量、原子轨道布居规律.结果表明:该晶体属三斜晶系,空间群P(1),晶胞参数为:a=0.6347(3)nm,b=0.6922(3)nm,c=0.9286(4)nm,α=96.226(7)°,β=104.929(6)°,γ=112.939(6)°,V=0.352 9(3)nm3,Dc=1.747 g/cm3,Z=1,F(000)=191.最终偏离因子R1=0.045 7,wR2=0.1368.在标题化合物中2个异烟酸根的2个氮原子及4个水分子与Mn(Ⅱ)配位,形成了六配位的变形八面体结构.标题化合物的总...

The title compound Mn（C6H4O2N）2（H2O）4 with 4-pyridinecarboxylic acid and 1,10-phenanthroline has been synthesized and characterized by hydrothermal synthesis.For the first time,its crystal structure has been determinted by the X-ray diffraction determination.The quantum chemical calculation of the title compound has been performed by G03W program.The wiberg bond order,mulliken atomic charge of the compound and the energy,proportion of its frontier molecular orbital have also been discussed.The result shows that the crystal belongs to tricli...