4-二羟基硼酰苯丙氨酸与果糖结合物的结构特性研究  

Structural properties of 4-dihydroxyborylphenylalanine-fructose complexes

作　　者：赵靖敏[1] 陈保国[2] 张春华[2] 张明瑜[3] 

机构地区：[1]通辽职业学院科技处,内蒙古通辽028000 [2]内蒙古民族大学化学学院,内蒙古通辽028043 [3]吉林大学理论化学研究所,理论化学计算国家重点实验室,吉林长春130023

出　　处：《分子科学学报》2012年第4期286-290,共5页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20473030);内蒙古自治区高校重大研究项目(NJ103166)

摘　　要：使用密度泛函方法对4-二羟基硼酰苯丙氨酸与果糖结合物的结构特性进行了理论计算,确定了3种稳定构型,分析了该结构具有良好水溶性的原因.计算结果表明,前2种结构的反应活性较强,而第3种结构中果糖的加入并未过多影响其化学活性,3种结构中果糖的加入只是改变了原有分子的极性,果糖部分容易从复合结构上脱落,因而起到了一个很好的类似催化剂的作用.A density functional theory investigation on the complexes of 4-dihydroxyborylphenylalanine with fructofuranose was reported. The structural and electronic properties of complexes, considered as possible configuration models for these complexes were compared. Complex a and b are the most active among calculated compounds, and they are also highly polar molecules comparing with 4-di- hydroxyborylphenylalanine and complex c. The structural feature of complex c is less affected by atta- ching the fructose. According to the present calculations, it seems that the fructose moiety contributes activator function to the complex a and b.

关 键 词：4-二羟基硼酰苯丙氨酸 果糖 密度泛函 

分 类 号：O641[理学—物理化学]