Chemical reactivity and electronic structure of N-methyl derivatives of xanthine
- 1 January 1980
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 9,p. 1293-1296
- https://doi.org/10.1039/p29800001293
Abstract
Calculations of electron density and other indices of reactivity have been performed for N-methyl-substituted xanthines using the Hückel, Del Re, and CNDO/2 methods. The considerable difference in chemical reactivity of theophylline, theobromine, and caffeine is probably due either to steric repulsion of the van der Waals type or to the electrostatic effects of a positively charged methyl group in position 7.Keywords
This publication has 0 references indexed in Scilit: