A theoretical investigation of stable conformations Of D-glucopyranose was carried out using the density functional theory (DFT). Solvation effects were also evaluated with polarization continuum model (PCM) calculations. The 6-311++G(2d,2p) basis sets were appropriate. The estimated populations of gg, gt, and tg hydroxylmethyl rotamers were 53, 46, and 1 for alpha-(D)-glucopyranose and 48, 5 1, and I for beta-D-glucopyranose. Estimated ratios of alpha- to beta-anomers were 26 and 74, respectively. These populations are in good agreement with the NMR experiments. The first calculations of the vibrational circular dichroism (VCD) spectra Of D-glucopyranose were also performed. (c) 2005 Elsevier B.V. All rights reserved.