吉林大学学报（理学版）2017，Vol.55Issue(2)：435-443,9.DOI:10.13413/j.cnki.jdxblxb.2017.02.42
限域在扶手椅型SWBNNT内Lys分子手性转变的反应机理和动力学
Reaction Mechanism and Kinetics of Chiral Transition of Lysine Molecules Confined in Armchair SWBNNT
摘要
Abstract
Using the ONIOM methods by combining quantum mechanics and molecular mechanics,we studied the reaction mechanism of the chiral transition of lysine (Lys)molecules confined in the armchair single walled boron nitride nanotube (SWBNNT).Using atom centered density matrix propagation (ADMP)molecular dynamics methods,we studied Lys molecules in the SWBNNT(5,5) dynamic reaction path in the inlet and outlet of the potential energy surface in chiral transition reaction channel,and gave images of the microscopic dynamic reaction of intermediates and products.The results show that with the decrease of diameter of nanotube,the bond angle between the skeletal carbon atoms of Lys molecules confined in nanotubes increases obviously,and the distance between H and amino N on chiral carbon gradually becomes smaller.The chiral transition of Lys molecules is achieved by a two-step elementary reaction in SWBNNT(5,5),whereas it is achieved by the three-step and four-step elementary reactions in SWBNNT(6,6)and SWBNNT(7,7),respectively.The free energy barrier of the rate-determining step of Lys molecule chiral transition reaction is reduced to a minimum value of 190.1 kJ/mol in SWCNT(5,5).The energy barrier of the rate-determining step is similar to that of bare reaction in SWBNNT(7,7).关键词
纳米管/赖氨酸/手性转变/ONIOM方法/密度泛函/过渡态Key words
nanotube/lysine/chiral transition/ONIOM method/density functional/transition state分类
化学化工引用本文复制引用
董丽荣,刘逸轩,高峰,闫红彦,王佐成..限域在扶手椅型SWBNNT内Lys分子手性转变的反应机理和动力学[J].吉林大学学报（理学版）,2017,55(2):435-443,9.基金项目
吉林省自然科学基金(批准号:20160101308JC). （批准号:20160101308JC）
