中山大学学报（自然科学版）2016，Vol.55Issue(3)：122-130,9.DOI:10.13471/j.cnki.acta.snus.2016.03.021
α－丙氨酸限域在不同尺寸的扶椅型单臂碳纳米管内的手性转变机制--基于氨基做质子转移桥梁
The chiral transition mechanism of α-Ala confined in the different sizes of armchair SWCNT---Based on using amino as the proton transfer bridge
摘要
Abstract
The reaction mechanism of α-Ala chiral transition confined in different sizes of armchair SWC-NT,which achieved based on using amino as the proton transfer bridge,was studied using the combined method of quantum mechanics and molecular mechanics at ONIOM (MP2 /6-311 ++G (3df,3pd):UFF) //ONIOM (B3LYP/6 -31 +G (d,p):UFF).The result of reaction channel analysis showed that armchair SWCNT two channels a and b in different sizes were both found in the chiral transition reac-tion.Moreover,the amino N was used as a transfer bridge of the proton in the chiral carbon in the chan-nel a,and that in the channel b the carbonyl O and amino N were successively used as a transfer bridge of the proton in the chiral carbon.The calculation of potential energy surface showed that the smaller the pore size of SWCNT,the lower the reaction energy barrier.In SWCNT (5,5),the highest energy bar-rier (198.7 kJ·mol -1 )was obviously lower than that (266.1 kJ·mol -1 )of the single in channel a, and the highest energy barrier (285.0 kJ·mol -1 )in channel b was significantly lower than that (326.6 kJ·mol -1 )of the single.The result implied that the chiral transformation of α-Ala in the biological channels was mainly achieved by using amino as the proton transfer bridge,and that for the chiral transi-tion of α-Ala,the confinement effect of the smaller size of nanotubes reactor in catalysis was more obvi-ous.关键词
手性转变/α-丙氨酸/碳纳米管/密度泛函理论/ONIOM方法/微扰论/过渡态Key words
chiral transition/α-Ala/CNT/DFT/our own N-layered integrated molecular orbital +molecular mechanics methods/perturbation theory/transition state分类
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李晓萍,闫红彦,梅泽民,王佐成..α－丙氨酸限域在不同尺寸的扶椅型单臂碳纳米管内的手性转变机制--基于氨基做质子转移桥梁[J].中山大学学报（自然科学版）,2016,55(3):122-130,9.基金项目
吉林省科技发展计划资助项目 （）
