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《Journal of Fudan University(Natural Science)》 2018-02
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Mechanism of Optical Isomerism and Damage of Phenylalanine Molecules Induced by Hydroxyl Radicals in Water Environment

QIAO Chaoyang;GAO Feng;YAN Hongyan;YANG Xiaocui;TONG Hua;WANG Zuocheng;College of Computer Science,Baicheng Normal University;College of Physics and Electronic Information,Baicheng Normal University;  
The optical isomerism reactions of two stable configurations of phenylalanine molecules with amino as hydrogen transfer bridge in vapor phase and liquid phase environment were researched by using the B3 LYP method of density functional theory,the MP2 method of perturbation theory and the SMD model method based on self consistent reaction field(SCRF)theory.Calculations of potential energy surface show that the energy barrier of the rate-determining step of the configuration one is reduced from 256.70 kJ·mol-1 in bare reaction to 123.98 kJ·mol-1 and that of two reduced from 256.50 kJ·mol-1 in bare reaction to 119.85 kJ·mol-1 because of the catalytic action of two water molecules clusters,which can be reduced to 104.74 and 103.68 kJ· mol-1 considering the water solvation effect,respectively.Under the water molecule assistance,the energy barrier of Phe_1 and Phe_2 damage induced hydroxyl radicals dehydrogenation are 21.06 and 22.26 kJ· mol-1,and the water solvent effect makes the phenylalanine molecules damage reaction introduced by hydroxyl free radical into non potential barrier one.
【Fund】: 吉林省科技发展计划自然科学基金(20130101308JC)
【CateGory Index】: O641.12
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