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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 5
BKCSDE 12(5)
May 20, 1991

Title	Theoretical Studies on the Electrophilic Methylation of Five-Membered Heteroaromatic Compounds with Dimethylfluoronium Ion
Author	Chang Kon Kim, Ikchoon Lee*, Bon-Su Lee
Keywords
Abstract	Electrophilic methylation reactions of five-membered heteroaromatic compounds, furan, pyrrole and thiophene, with the dimethylfluoronium ion, CH3FCH3(+), have been investigated theoretically by the MNDO method. The site selectivity of α,β and heteroatom (X) is related to charge density of the site, indicating that the site selectivity is dictated by electrosatic interaction between two reaction centers. The reactivity order between the three heteroaromatics can not be determined decisively since the order differs depending on which site is compared, with relatively low activation enthalpies, △H≠ = 20-30 kcal/mol, in all cases. These site and substrate selectivity behaviors are consistent with the gas-phase experimental results.
Page	537 - 540
Full Text	PDF

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