Effect of diffuse functions on the potential-energy surfaces of the alkylation reactions X<sup>-</sup> + CH<inf>3</inf>F → XCH<inf>3</inf> + F<sup>-</sup>(X = OH, CH<inf>3</inf>, H<inf>2</inf>CCHO)

Enrique Sanchez Marcos, Juan Bertran

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5 Citations (Scopus)

Abstract

The alkylation processes of the reactions X- + CH3F → XCH3 + F-, where X = OH, CH3 and H2CCHO, have been studied theoretically by means of 3-21 + G ab initio calculations. Transition states have been directly located. The use of a diffuse function-augmented basis set allows kinetically (O-alkylation) and thermodynamically (C-alkylation) controlled reactions of acetaldehyde enolate to be clearly separated. The changes of potential surfaces by the use of the 3-21 + G basis set instead of the 3-21G one are discussed, with special attention to the relevant modifications of transition structures. The influences of thermal corrections and electron correlation have also been considered.
Original languageEnglish
Pages (from-to)1531-1538
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume85
Issue number9
DOIs
Publication statusPublished - 1 Dec 1989

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