TY - JOUR
T1 - ​Theoretical Study of 1, 3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-o-Acetylene Using Density Functional Theory (DFT)
AU - Ghaleb , Adib
AU - Aouidate , Adnane
AU - Sbai , Abdelouahid
AU - Lakhlifi , Tahar
AU - Maghat , Hamid
AU - Bouachrine , Mohammed
JO - Communications in Computational Chemistry
VL - 1
SP - 13
EP - 22
PY - 2018
DA - 2018/05
SN - 6
DO - http://doi.org/10.4208/cicc.2018.v6.n1.2
UR - https://global-sci.org/intro/article_detail/cicc/12038.html
KW - 1, 3-dipolar cycloadditions, 1,2,3-Triazole, regioselectivity, DFT calculations, Parr Functions.
AB - <p style="text-align: justify;">A theoretical study of 1, 3 cycloaddition has been carried out using density
functional theory (DFT) methods at the B3LYP/6-31G* level. The regioselectivity of the
reaction have been clarified through different theoretical approaches: Case of a
Two-Center Process (domingo approach), HSAB principle (Gazquez and Mendez
approach), and the activation energy calculations. The analysis of results shows that the
reaction takes place along concerted asynchronous mechanism and the isomer meta is
favored, in agreement with the experiment results.<br/></p>