An electron density analysis of the proximity effect in linear alkyl diethers

Atomic and bond properties within the atoms in molecules (AIM) approach hav e been computed for a series of 52 alkyl diethers of formula CH3(CH2)(n)O(C H2)(l)O(CH2)(m)CH3 on HF/6-31++G**//HF/6-31G* electron distributions. The r esults indicate that the mutual influence of oxygen atoms is negligible whe n they are separated by more than three methylene groups. and that 13 diffe rent approximate transferable oxygen atoms can be considered in alkyl dieth ers. The regression analysis indicates that the atomic population, and rema ining non-energetic properties of the different transferable oxygens for l > 3 agree within the statistical error with those for the corresponding alk yl monoethers. (C) 2001 Elsevier Science B.V. All rights reserved.