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《Journal of Fudan University(Natural Science)》 2015-03
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The Chiral Transition Mechanism ofα-Alanine Confined in the Chiral Helicity SWCNT(12,6)/Water Complex Environment

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;  
Using the quantum chemistry ONIOM(B3LYP/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 SWCNT(12,6)/water complex environment is studied.The research on the molecular structure shows that,compared s-typeα-Ala in the SWCNT(12,6)/water complex environment with monomer molecules,the bond lengths between oxygen and hydrogen involving hydrogen transfer are slightly increased.However,the distance between oxygen and hydrogen is significantly shorten under the same condition.Compared the intermediate in the SWCNT(12,6)/water complex environment with monomer molecules,the bond lengths between carbon and hydrogen involving hydrogen transfer are slightly increased and the distance between oxygen and hydrogen is significantly shorten.The research on the reaction channels ofα-Ala chiral shift shows that,there are four reaction paths in SWCNT(12,6).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 100.3kJ·mol-1 in this process Amino heterogeneous first then hydrogen transfers inside the carboxyl which using two water molecules as bridge.Corresponding to chiral transition ofα-Ala in the SWCNT(9,9)/water complex environment,the minimum of maximum energy barriers is 154.3 kJ· mol-1 which obviously reduced.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资助项目(20130101131JC);; 国家自然科学基金资助项目(11004076)
【CateGory Index】: O621.1
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【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
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7 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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