Fpsc. Gil et Jjc. Teixeira-dias, Solvent effects on 2-methoxyethanol conformers: an ab initio DFT study using the SCI-PCModel, J MOL STRUC, 483, 1999, pp. 621-625
The four stable conformers of 2-methoxyethanol, CH3O-CH2-CH2-OH (tgg', ggg'
, ttg and ttt) an studied by ab initio calculations using the SCRF theory a
nd the SCI-PCModel to assess solvent effects on the structure and vibration
al spectra of this compound. Full geometry optimizations were carried out a
t the B3LYP/6-311 + G(3df,2df,2p)//B3LYP/6-31G(d) level, and normal mode ca
lculations were performed within the harmonic approximation using the B3LYP
/6-31G(d) derived force fields. The solvent, herein represented by a polari
zable continuum with a defined dielectric constant, is found to affect sign
ificantly the geometry and dipole moment of the individual solute conformer
s. In addition, the results seem to suggest that the intramolecular H-bond
type of interactions, which occur for tgg' and ggg', tend to attenuate the
solvent influence. In turn, the conformers which do not exhibit intramolecu
lar I-I-bond interactions, ttg and ttt, exhibit a stronger solvent influenc
e as revealed mainly by structural and electrostatic changes affecting both
the ether O atom and the hydroxyl group. (C) 1999 Elsevier Science B.V. Al
l rights reserved.