吉林大学学报（理学版）2012，Vol.50Issue(1)：129-133,5.
蚯蚓血红蛋白载氧功能的Fukui函数
Fukui Function for Performance of Hemerythrin Carrying O2
摘要
Abstract
The charge distribution and Fukui function of the atoms of the active central site of the hemerythrin were calculated in terms of the atom-bond electronegativity equalization method ( ABEEM ). In the two iron atoms of deoxyhemerythrin, Fukui function of one iron atom which is about to bind O2 is the biggest. This shows that the iron atom in deoxyhemerythrin has a high activity, that is, it easily carrys 02. Fukui function of the iron atom binding O2 is smaller than that of the protonated oxygen atom in O2. This also shows that hemerythrin can release O2. When the deoxyhemerythrin binds the potassium cyanide and sodium azide inhibitions, the Fukui functions of the two iron atoms are smaller than those of the Cl and N coordinated atoms. The function of deoxyhemerythrin carrying O2 is weakened or inhibited, which is in agreement with the experiment.关键词
原子-键电负性均衡方法/蚯蚓血红蛋白/电荷分布/Fukui函数/载氧功能Key words
atom-bond electronegativity equalization method/ hemerythrin/ charge distribution/ Fukui function/ carrying oxygen functions分类
化学化工引用本文复制引用
崔宝秋,赵东霞,杨忠志..蚯蚓血红蛋白载氧功能的Fukui函数[J].吉林大学学报（理学版）,2012,50(1):129-133,5.基金项目
国家自然科学基金(批准号:20873055 （）
20633050). （）
