Electronic structure of friedel-crafts catalysts, an ab initio study of the RF-BF<inf>3</inf> adducts

Arturo Arnau, Juan Bertrán, Estanislao Silla

Research output: Contribution to journalArticleResearchpeer-review

7 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)509-512
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number5
Publication statusPublished - 1 Dec 1989

Fingerprint Dive into the research topics of 'Electronic structure of friedel-crafts catalysts, an ab initio study of the RF-BF<inf>3</inf> adducts'. Together they form a unique fingerprint.

  • Cite this

    Arnau, A., Bertrán, J., & Silla, E. (1989). Electronic structure of friedel-crafts catalysts, an ab initio study of the RF-BF<inf>3</inf> adducts. Journal of the Chemical Society, Perkin Transactions 2, (5), 509-512.