摘要
硫酸钴溶液在二茂铁单甲酸钠存在下,形成了一个稳定的三维多孔无机分子筛材料[CoNa6(SO4)4(H2O)2]n。单晶结构解析表明该晶体属于三斜晶系,空间群为Pī,晶胞参数为:a=0.60483(12)nm,b=0.68280(14)n m,c=1.0094(2)nm;α=109.13(3)°,β=92.57(3)°,γ=105.53(3),°R1=0.0352,wR2=0.0930。对此化合物的前线轨道研究发现,金属钠离子的引入对于化合物稳定性影响很大,这得到了Na-S键级较大的证明。量化研究进一步表明,对于研究化合物稳定性有很大贡献。
Inorganic zeolites are used in many practical applications due to their unusual microporous structures. A 3D inorganic zeolites[CoNa6 （SO4）4 （H2O）2]n was reported in this paper. The compound was characterized by X- ray crystallography and crystallizes in monoclinic with space group Pi. The crystallographic data of the complex are： a = 0. 60483 （12） nm, b = 0. 68280（14） nm,c = 1. 0094（2） nm; α = 109.13（3）° ,β= 92.57（3）°, γ= 105.53 （3）°. Additionally, the further quantum chemistry analysis would benefit for researching the stability of this complex and could help us to further explore its reactivity.
出处
《皮革化工》
2006年第4期8-11,17,共5页
Leather Chemicals
关键词
无机分子筛材料
晶体结构
量子化学
inorganic zeolites
crystal structure
quantum chemistry
