V. Yarovenko, L. V. Khristoforova, L. I. Belen’kii
Nov 1, 2011
Citations
0
Influential Citations
2
Citations
Journal
Russian Chemical Bulletin
Abstract
The electronic structures of 3-acetyl-2-methylbenzothiophene, the cations resulting from its C-protonation at positions 4–7 and O-protonation, and the dications formed upon protonation at positions 4–7 of the O-protonation product were studied by the MNDO, HF/3-21G, and B3LYP/3-21G methods. Analysis of the relative energies of these cations and dications is in line with the earlier authors’ data on the predominant reactivity of positions 4 and 6 of the 3-acetyl-2-methylbenzothiophene molecule toward acylation.