AB-INITIO PREDICTIONS OF THE STRUCTURES AND ENERGETICS OF SOME HYDROGEN-BONDED COMPLEXES OF METHANOL AND DIMETHYLAMINE WITH DIMETHYL ETHER AND TRIMETHYLAMINE
Bc. Bricknell et al., AB-INITIO PREDICTIONS OF THE STRUCTURES AND ENERGETICS OF SOME HYDROGEN-BONDED COMPLEXES OF METHANOL AND DIMETHYLAMINE WITH DIMETHYL ETHER AND TRIMETHYLAMINE, South African Journal of Chemistry, 48(3-4), 1995, pp. 142-153
The optimized structures of the four complexes formed from methanol an
d dimethylamine with dimethyl ether and trimethylamine, containing OH
... O, OH ... N, NH ... O and NH ... N hydrogen bonds, have been eluci
dated by means of a series of ab initio calculations using the GAUSSIA
N-92 computer program at the Hartree-Fock level with the 6-31G* basis
set. The interaction energies and hydrogen-bond enthalpies, as well a
s some related molecular properties, have been determined and are disc
ussed in the light of the natures of the four types of hydrogen bond p
resent in these complexes.