The conformational space of selected aldo-pyrano-hexoses was searched by the MM2 *-SUMM (systematic unbounded multiple minimum) molecular mechanics conformational search technique. The first 19 structures of lowest energy were analyzed at the HF/ 3-21G, 6-31G(d) and generalized gradient approximation-density functional (GGA-DFT) levels of theory. The interactions of the hydroxyl groups were analyzed by employing the gradient vector field theory.
- Density functional theory
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry