TY - JOUR
T1 - Electronic structure of friedel-crafts catalysts, an ab initio study of the RF-BF3 adducts
AU - Arnau, Arturo
AU - Bertrán, Juan
AU - Silla, Estanislao
PY - 1989/12/1
Y1 - 1989/12/1
N2 - By means of ab initio calculations using several basis sets (STO-3G, 3-21G, and 6-31+G), the minimum-energy structures for the RF-BF3 intermediates (R = H, Me, and Et) of the Friedel-Crafts alkylation reaction have been obtained. The role of the catalyst in the process through an analysis of dissociation energies, atomic charges, and LUMO energies of reaction intermediates, and the same quantities for the RF species, has been studied.
AB - By means of ab initio calculations using several basis sets (STO-3G, 3-21G, and 6-31+G), the minimum-energy structures for the RF-BF3 intermediates (R = H, Me, and Et) of the Friedel-Crafts alkylation reaction have been obtained. The role of the catalyst in the process through an analysis of dissociation energies, atomic charges, and LUMO energies of reaction intermediates, and the same quantities for the RF species, has been studied.
UR - https://www.scopus.com/pages/publications/37049072688
M3 - Article
SN - 1472-779X
SP - 509
EP - 512
JO - Journal of the Chemical Society, Perkin Transactions 2 (2001)
JF - Journal of the Chemical Society, Perkin Transactions 2 (2001)
IS - 5
ER -