铁卟啉与O_2、N_2、NO结合后的金属自旋状态分析  

Analysis of metal spin state between iron porphyrins with O_2,N_2,NO

作　　者：马磊[1] 刘述[1] 徐金勇[1] 李光武[1] 

机构地区：[1]安徽医科大学神经生物学研究所,合肥230032

出　　处：《安徽医科大学学报》2016年第1期134-137,共4页Acta Universitatis Medicinalis Anhui

基　　金：国家自然科学基金青年科学基金项目(编号:81000589)

摘　　要：通过半经验量子化学计算软件MOPAC2012研究血红蛋白中铁卟啉与3种气体分子O_2、NO和N_2在低、中、高3种自旋状态下的结合作用,计算体系中的基本机构参数和总能量变化,分析自旋状态在血红蛋白中结合气体分子的作用。铁卟啉结合O_2分子时,在高自旋状态时结合能最低,为-96.19 k J/mol;结合N_2分子时,在低自旋状态时结合能最低,为-48.87 k J/mol;结合NO分子时,在低自旋状态时结合能最低,为-85.60 k J/mol。To investigate the binding modes between iron porphyrins and the three kinds of gas molecules, 02, NO and N2 in the hemoglobin, analyze the influence on the binding modes by three spin states （low, medium, high spin states ） of the three gas molecules. Using semi-empirical quantum chemistry calculation software MOPAC 2012, parameters were tuned and the binding free energy was calculated. When the iron porphyrin was combined with 02, the binding energy was lowest in the high spin state, which was -96. 19 kJ/mol; combined with N2 ,the binding energy was -48.87 kJ/mol in the low spin state; combined with the NO, the binding energy was -85.60 kJ/mol in the low spin state.

关 键 词：铁卟啉 结合作用 自旋状态 量子化学计算 

分 类 号：O621.1[理学—有机化学]