MEP maps as useful tools for prediction of selectivity of alkylations of fused N-heteroaromatics

Authors
Hajos, G Tasi, G Csontos, J Gyorffy, W Riedl, Z Timari, G Messmer, A
Citation
G. Hajos et al., MEP maps as useful tools for prediction of selectivity of alkylations of fused N-heteroaromatics, THEOCHEM, 455(2-3), 1998, pp. 191-198
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
455
Issue
2-3
Year of publication
1998
Pages
191 - 198
Database
ISI
SICI code
0166-1280(199812)455:2-3<191:MMAUTF>2.0.ZU;2-S
Abstract
MEP maps calculated on fully optimized geometries by the MNDO method for ei ght various fused heteroaromatics containing several ring-nitrogen atoms pr oved to be of diagnostic importance for predicting the site of alkylation r eactions. In all cases where regioselective reactions were found, the MEP m inima were significantly the lowest at those centers that underwent the alk ylations. (C) 1998 Elsevier Science B.V. All rights reserved.