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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.
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