A comparative AIM study of alkyl monoethers and their protonated forms

The effects of the protonation on the atomic and bond properties of the oxy gen atom were studied in a series of unbranched alkyl monoethers of formula CH3(CH2)(n)O(CH2)(m)CH3 (n, m = 0, 1,2, 3,4) using MP2/6-31 ++G**//MP2/6-3 1G*' wave functions. The different character of oxygen in methylethers and the remaining dialkylethers and the charge transfer dominant part in the pr otonation process are supported by two different linear correlations tone f or methoxyethers and another for the remaining ethers) between proton charg es and protonation energies. The atomic energy of the proton accounts for m ore than 93% of the protonation energy. (C) 2000 Elsevier Science B.V. All rights reserved.