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《Journal of Fudan University(Natural Science)》 2015-04
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The Chiral Transition Mechanism of α-Ala Confined in the Chiral Helicity SWBNNT(10,6)/Water Complex Environment

TONG Hua;YANG Xiaocui;YAN Hongyan;MEI Zemin;WANG Zuocheng;Physics Department,Baicheng Normal College;Chemistry Department,Baicheng Normal College;  
Using the quantum chemistry ONIOM(MP2/6-311++G(3df,3pd):UFF)//ONIOM(B3LYP/6-31+G(d,p):UFF)method,the chiral transition mechanism ofα-alanine confined in the chiral helicity SWBNNT(10,6)/water complex environment is studied.The research on the molecular structure shows that,compared s-typeα-Ala and the intermediates INT1 in the SWBNNT(10,6)/water complex environment with monomer molecules,the bond lengths between oxygen and hydrogen,carbon and hydrogen involving hydrogen transfer are slightly increased.However,the distance between oxygen and hydrogen is significantly shorten under the same condition.The research on the reaction channels ofα-Ala chiral shift shows that,there are four reaction paths in SWBNNT(10,6).What's more,the process of the hydrogen transfer are all realized by the way which makes one or two water molecules as bridge.The research on the potential energy surfaces of chiral reaction shows that,the maximum energy barriers of every path are always coming from transition state where hydrogen transfers from chiral carbon to carbonyl.The minimum of maximum energy barriers is 151.0kJ·mol-1 in this process Amino heterogeneous first then hydrogen transfers inside the carboxyl which using two water molecules as bridge.It is obsviously decreased comparing with 302.7kJ·mol-1 in SWBNNT(9,9),and it has a reduction to some extent in comparison to 167.8kJ·mol-1 in the water solution.The research found:the chain composed of the Oxygen free radicals and hydroxyl with water molecules,respectively,made the hydrogen transfers inside the carboxyl into no barrier the process.The results show that chiral helicity SWCNT is better nanoreactor than armchair SWCNT forα-Ala.
【Fund】: 吉林省科技发展计划项目(20130101131JC)
【CateGory Index】: O641.1
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【Citations】
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3 WANG Zuocheng;TONG Hua;WANG Liping;ZHAO Yanhui;YU Tianrong;MEI Zemin;College of Physics,Baicheng Normal University;Institute of Atomic and Molecular Physics,Jilin University;College of Chemistry,Baicheng Normal University;;α-Alanine Molecule Chiral Shift Mechanism in Water[J];Journal of Jilin University(Science Edition);2015-01
4 Wang Zuocheng;Mei Zemin;Lv Yang;Physics Department,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;Chemistry Department,Baicheng Normal College;Network Management Center,Baicheng Normal College;;The chiral shift mechanism ofα-alanine inside single-walled armchair SWBNNT(9,9)[J];Journal of Nanjing University(Natural Sciences);2015-01
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【Co-citations】
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1 GONG Yan, WANG Wen-qingDepartment of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;Raman Scattering Study of DL-Alanine[J];Spectroscopy and Spectral Analysis;2006-01
2 ZHAO Yan-hui;ZHANG Xin;Physics Department,Baicheng Normal College;;Transition-State Theory Study on the Isomerism of Alpha Alanine Carbon Skeleton under Isolated Condition[J];Journal of Baicheng Normal University;2014-03
3 WANG Zuo-cheng;MEI Ze-min;TONG Hua;ZHAO Yan-hui;YAN Hong-yan;Physics Department,Baicheng Normal College;Chemistry Department,Baicheng Normal College;Computer Science Department,Baicheng Normal College;;The Chiral Shift Mechanism ofα-Ala Confined in the Complex Environment of Armchair SWCNT(9,9) and Water[J];Journal of Fudan University(Natural Science);2015-01
4 LIU Feng-ge;YAN Hong-yan;TANG Quan-zhong;ZHAO Yan-hui;WANG Zuo-cheng;MedicineⅡDepartment,Baicheng Medical College;Computer Science Department,Baicheng Normal University;Physics Department,Baicheng Normal University;;The Theoretical Research on the Combination and Separation of SWCNT(9,9) and SWCNT(5,5) Affected byα-Ala Molecule[J];Journal of Baicheng Normal University;2015-02
5 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];Journal of Fudan University(Natural Science);2015-03
6 Shen Gangyi1,Liu Meirong2(1 Key Laboratory of Chinese Minority Traditional Medicine,State Ethnic Affairs Commission and Ministry of Education of China,Institute of Chinese Minority Traditional Medicine,Minzu University of China,Beijing 100081; 2Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190);Crystallization-induced Spontaneous Symmetry Breaking in the Process of Chiral Molecule Crystallization[J];Chemistry;2013-03
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【Secondary Citations】
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1 GONG Yan, YI Fang, WANG Wenqing ** (Institute of applied chemistry, College of chemistry, Peking University, Beijing 100871,China);Temperature-Dependent Polarized Raman Study of D- and L-Alanine Single Crystals[J];Chinese Journal of Light Scattering;2002-03
2 WANG Zuocheng;LIU Fengge;L Yang;ZHAO Yanhui;YU Tianrong;College of Physics,Baicheng Normal University;Institute of Atomic and Molecular Physics,Jilin University;Department of Medicine Two,Baicheng Medical College;Center of Network Management,Baicheng Normal University;;Chiral Transformaition Mechanism of α-Alanine under Isolated Condition by Density Functional Theory[J];Journal of Jilin University(Science Edition);2014-04
3 WANG Zuocheng;TONG Hua;WANG Liping;ZHAO Yanhui;YU Tianrong;MEI Zemin;College of Physics,Baicheng Normal University;Institute of Atomic and Molecular Physics,Jilin University;College of Chemistry,Baicheng Normal University;;α-Alanine Molecule Chiral Shift Mechanism in Water[J];Journal of Jilin University(Science Edition);2015-01
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