Submitted to: American Chemical Society Abstracts
Publication Type: Abstract only
Publication Acceptance Date: 11/21/2002
Publication Date: 3/23/2003
Citation: APPELL, M.D., MOMANY, F.A., WILLETT, J.L. B3LYP/6-311++G**STUDY OF THE BOAT CONFORMATIONS OF GLUCOSE. AMERICAN CHEMICAL SOCIETY ABSTRACTS. 2003. Abstract p. 35. Interpretive Summary:
Technical Abstract: The alpha and beta-boat forms of glucose were studied using the B3LYP density functional and the 6-311++G** ab initio basis set. Several true boat forms, as well as the pseudo boat, or S type rings, were examined with the hydroxymethyl group in the gg/gt/tg conformations. The conformers were initally modeled by an empirical potential (AMB02C) and then geometry optimized at the DFT/ab initio level of theory. In general, the boat conformers were -6-9 kcal/mol higher in energy. Prelimary optimization of the alpha-gtB3,0 conformation at the B3LYP/6-31+G* level converged to the chair form showing that there exists a transition path without a barrier. However, the beta-gt B3,0 conformation converged during similar optimization. These studies have been carried out to compare calculated structural parameters, such as the 01 and 04 atomic distances, and transition energies with atomic force microscopy results.