@Article{JAMS-5-289,
author = {Wang , Zuo-ChengLiu , Feng-GeWang , Li-PingTong , HuaYu , Tian-Rong and Dong , Li-Rong},
title = {The Theoretical Research on the Chiral Transition of Ibuprofen Molecules under Isolated Conditions},
journal = {Journal of Atomic and Molecular Sciences},
year = {2014},
volume = {5},
number = {4},
pages = {289--300},
abstract = {<p style="text-align: justify;">In this article, we do a research on the chiral shift process of the isolated
alpha alanine molecule using the basis set of 6-31+g(d,p), which is based on density
functional theory B3LYP. Furthermore, the chiral transition path reaction potential energy
surface of ibuprofen molecule is drawn by looking for the extreme value point
structure including the transition state and intermediate. Finally, the geometry and
electronic structure properties of extreme value point are also analyzed. The results
show that there are two achieve reaction paths of ibuprofen from S-type to R-type.
Path 1 consists of three transition states and two intermediate states. Path 2 includes
four transition states and three intermediate states. On the reaction path, the greatest
barrier which is from the transfer of hydrogen in chiral carbon to oxygen in carboxyl,
is 73.54 Kcal/mol. The research provides a theoretical reference to further realize some
important application value over the chiral transition reaction control of point chiral
molecule.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.022514.031414a},
url = {http://global-sci.org/intro/article_detail/jams/8295.html}
}