吉林大学学报（理学版）2016，Vol.54Issue(4)：892-901,10.DOI:10.13413/j.cnki.jdxblxb.2016.04.39
水与扶手椅型 SWCNT 复合环境下α-Ala 分子的手性转变机理
Chiral Transition Mechanism ofα-Ala Molecule under Complex Environment of Armchair SWCNT and Water
摘要
Abstract
We investigated chiral transition mechanism ofα-Ala molecule under complex environment of single-walled carbon nanotubes and water based on amidogen as H transfer bridge by using the method of quantum chemistry ONIOM.The results show that there are two shift reaction channels a and b based on amidogen as a bridge of hydrogen transfer process in chiral transformation.The channel a is the most advantage way.Armchair SWCNT/water complex environment provide a preferable catalytic effect for hydrogen transfer reaction. Under the confined environment of SWCNT(8,8),compared with the primary reaction,the rate determining step energy barrier drops from 266.1 kJ/mol of naked reaction to 1 17.8 kJ/mol using chain of three water molecules.Thus the SWCNT (8,8)/water complex can used as an ideal nano reactor of implementationα-Ala chiral shift,andα-Ala molecule will also make this optical isomerism reacion reality in a similar nano environment in organisms.关键词
手性转变/α-丙氨酸/碳纳米管/ONIOM 方法/密度泛函理论/过渡态/微扰理论Key words
chiral transition/α-alanine/carbon nanotube/ONIOM method/density functional theory/transition state/perturbation theory分类
化学引用本文复制引用
孙大春,闫红彦,王佐成,梅泽民,佟华..水与扶手椅型 SWCNT 复合环境下α-Ala 分子的手性转变机理[J].吉林大学学报（理学版）,2016,54(4):892-901,10.基金项目
吉林省自然科学基金(批准号:20130101131JC) （批准号:20130101131JC）
