吉林大学学报（理学版）2018，Vol.56Issue(3)：724-731,8.DOI:10.13413/j.cnki.jdxblxb.2018.03.43
螺旋手性SWCNT尺寸对布洛芬 分子旋光异构限域的影响
Confined Effect of Size of Helically Chiral SWCNT on Optical Isomerism of Ibuprofen Molecules
摘要
Abstract
We investigated the chiral transition mechanism of the ibuprofen molecules confined in the helically chiral SWCNT by using the ONIOM methods of combination of quantum mechanics and molecular mechanics . The results show that the deformation of ibuprofen molecules in the confinement region is more and more obvious with the decrease of chirality SWCNT diameter .There is only one reaction channel for the optical isomerism of ibuprofen molecules in SWCNT (6 ,4) and SWCNT (7 ,4) ,and there are two reaction channels for the optical isomerism in SWCNT (8 ,5) .When the ibuprofen molecules are confined in SWCNT (6 ,4) ,SWCNT(7 ,4) and SWCNT(8 ,5) ,the energy barriers of rate-determining step for the optical isomerism reaction are 247.95 , 273.83 , 292.24 kJ/mol ,respectively ,while the total energy barrier are 278 .96 ,291 .91 ,325 .88 kJ/mol .The optical isomerism of S-Ibu molecule is easy to be achieved in the smaller pore size of the helically chiral SWCNT ,and SWCNT (6 ,4) can be used as a nanoreactor for optical isomerism of ibuprofen molecules .关键词
螺旋手性/布洛芬/ONIOM方法/密度泛函理论/过渡态/微扰理论/Gibbs自由能Key words
helical chirality/ibuprofen/ONIOM method/density functional theory/transition state/perturbation theory/Gibbs free energy分类
化学化工引用本文复制引用
王艳,王佐成,杨晓翠,佟华..螺旋手性SWCNT尺寸对布洛芬 分子旋光异构限域的影响[J].吉林大学学报（理学版）,2018,56(3):724-731,8.基金项目
吉林省自然科学基金(批准号:20160101308JC)和吉林省高等学校大学生创新项目(批准号:2016002). （批准号:20160101308JC）
