The conformational space of D-glucose and D-mannose has been studied by the MM2* -SUMM method. The energy and molecular geometry of the 19 lowest energy conformers were analyzed at the HF/3-21G, 6-31G and GGA-DFT levels of theory. The O...H interactions are analyzed by the electron density gradient vector field theory, and a suitably selected polar coordinate system, centered on the oxygen atom, is proposed to describe the hydrogen bonds. The energies and the molecular geometries of four conformers of 1C4 and 4C1 β-D-glucose were calculated using HF/3-21G,HF/6-31G(d), and GGA-DFT methods.
|Journal||Magyar Kemiai Folyoirat, Kemiai Kozlemenyek|
|Publication status||Published - dec. 1998|
ASJC Scopus subject areas