一维链状铁(Ⅱ)配合物的合成、晶体结构及量子化学研究  

Synthesis structure and quantum chemistry study of one-dimensional chain iron(Ⅱ) complex

作　　者：柳学芳[1] 

机构地区：[1]宁夏职业技术学院,宁夏银川750002

出　　处：《石油化工应用》2009年第7期11-15,共5页Petrochemical Industry Application

基　　金：国家自然科学基金资助(No.20776093);山西省自然科学基金资助(No.2006011022)

摘　　要：将磺胺甲氧吡嗪与六水合三氯化铁(Ⅲ)在水(溶剂)热条件下反应,获得了一维链状铁(Ⅱ)配合物的单晶。用元素分析、X-射线单晶衍射对其结构进行了表征,结果表明配合物为稍扭曲的八面体构型。水热合成过程中磺胺甲氧吡嗪配体分子多处发生了断裂及选择性氧化,密度泛函理论键裂解能的计算确定了磺胺甲氧吡嗪的断裂位点。对配合物的量子化学计算表明配合物中金属Fe为+2价,这与晶体结构的讨论一致,进一步的电荷布局分析结果与晶体结构中的配位情况相符。Treatment of suffamethoxypyrazine with FeCl3·6H2O （Ⅲ） in condition of hydrothermal, the one-dimensional chain iron （Ⅱ） complex was produced. The compound was characterized by elemental analysis and X-ray single crystal diffraction. The results showed that the complex exhibits the torsional octahedral geometry. In the course of hydrothermal synthesis, cleavage and chosen oxidation occurred on sulfamethoxypyrazine molecular. Cleavage sites was inferred by bond degradation energy using DFT calculation method. The calculation also indicated that the iron ion in complex is two positive valences in agreement with crystal structure. The Mulliken population analysis has a good testimony for the coordination in the crystal structure.

关 键 词：铁(Ⅱ)配合物 吡嗪 量子化学计算 

分 类 号：O641.4[理学—物理化学] O641.121[理学—化学]