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《Journal of Zhejiang University(Science Edition)》 2019-01
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Effect of optical isomerism of α-Ala molecules with hydrogen bonds between carboxyl groups and amino and the roles of hydroxyl radicals and hydroxyl group in water environment

YAN Hongyan;WANG Zuocheng;TONG Hua;YANG Xiaocui;Computer Science College,Baicheng Normal University;College of Physics,Baicheng Normal University;  
The title reaction is studied 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.The research shows that there are two channels a and b in the optical isomer reaction of α-Ala.In channel a,the proton is transferred from the side of the α-carbon to the other side with the amino as the bridge after the carboxyl anti-isomeric using water clusters as medium,and hydroxyl radicals of water clusters can damage the α-Ala.In channel b,the transfer of proton from chiral carbon to amino groups is coordinated with the anti-isomerism of carboxyl groups with water clusters as medium.The potential energy surface calculation shows that the energy barrier of rate-limiting step is 113.37 kJ·mol~(-1)with three water molecule clusters as hydrogen transfer agents in channel a,while the hydroxyl groups reduce the barrier to 64.45 kJ·mol~(-1)in water liquid environment.In channel b,the energy barrier of rate-limiting step is 135.00 kJ·mol~(-1)with two water molecule clusters as hydrogen transfer agents.The energy barrier of hydrogen abstraction reaction which damage the α-Ala molecules is 24.47 kJ·mol~(-1)by water molecules and 80.60 kJ·mol~(-1)by hydroxyl radicals,relatively.
【Fund】: 吉林省科技发展计划项目(20130101308JC)
【CateGory Index】: O641.12
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【Citations】
Chinese Journal Full-text Database 2 Hits
1 WANG Zuocheng;GAO Feng;ZHAO Yanhui;TONG Hua;MEI Zemin;Department of Physics,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;Department of Chemistry,Baicheng Normal College;;Theoretical research on the chiral transformation pathway ofα-alanine and the effect of water molecules[J];浙江大学学报(理学版);2015-02
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【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 ZHAO Yanhui;CHENG Yanming;LI Zhong;GAO Feng;MEI Zemin;WANG Zuocheng;School of Physics,Baicheng Normal University;College of Optoelectronic Information,Changchun University of Science and Engineering;;Chiral Transition Mechanism of α-Ala Molecule Confined in the Complex Environment of Sprial SWBNNT(10,5)and Water[J];吉林大学学报(理学版);2015-06
2 LI Zhong;TONG Hua;YANG Xiaocui;CHENG Yanming;WANG Zuocheng;MEI Zeming;Optoelectronic Information College staff room of university physics,Changchun University of Science and Engineering;Physics Department,Baicheng Normal College;;The Chiral Transition Mechanism of Monomerα-Alanine Based on Amino as H Transfer Bridge[J];复旦学报(自然科学版);2015-05
3 LIU Fengge;WANG Zuocheng;MEI Zemin;TONG Hua;TANG Quanzhong;Medicine Two Department,Baicheng Medical College;Physics Department,Baicheng Normal College;Chemistry Department,Baicheng Normal College;;Chiral Shift Mechanism of Lysine Molecules under Water Environment[J];武汉大学学报(理学版);2015-05
4 TONG Hua;YANG Xiaocui;YAN Hongyan;MEI Zemin;WANG Zuocheng;Physics Department,Baicheng Normal College;Chemistry Department,Baicheng Normal College;;The Chiral Transition Mechanism of α-Ala Confined in the Chiral Helicity SWBNNT(10,6)/Water Complex Environment[J];复旦学报(自然科学版);2015-04
5 WANG Zuocheng;MEI Zemin;YAN Hongyan;ZOU Xiaowei;College of Physics,Baicheng Normal University;College of Chemistry,Baicheng Normal University;College of Computer Science,Baicheng Normal University;Department of Mathematical Research,Haikou Economics College;;Confined Effects of Size and Chirality of Single-Walled Carbon Nanotubes on Chiral Transition ofα-Alanine Molecules[J];吉林大学学报(理学版);2015-04
6 WANG Zuo-cheng;GAO Feng;TONG Hua;ZHAO Yan-hui;MEI Ze-min;Physics Department,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;Chemistry Department,Baicheng Normal College;;The Chiral Transition Mechanism ofα-Alanine Confined in the Chiral Helicity SWCNT(12,6)/Water Complex Environment[J];复旦学报(自然科学版);2015-03
7 WANG Zuocheng;YANG Xiaocui;TONG Hua;ZHAO Yanhui;MEI Zemin;Department of Physics,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;Department of Chemistry,Baicheng Normal College;;The chiral shift mechanism ofα-alanine molecule in SWCNT(9,9) of armchair[J];浙江大学学报(理学版);2015-03
8 MEI Zemin;TONG Hua;XIA Lili;L Yang;YANG Xiaocui;WANG Zuocheng;Chemistry Department,Baicheng Normal College;Physics Department,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;;Chiral Transition Mechanism of α-Alanine Confined in the Armchair SWBNNT(9,9)/Water Complex Environment[J];中山大学学报(自然科学版);2015-03
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