Molecular modeling and conformational analysis of pentitols
The research presented in this study compared and evaluated conformers through the use of molecular mechanics along with those conformers elucidated from the classical, physical characterization techniques in both the solid and solvent states, namely X-ray diffraction spectroscopy and 1H NMR spectroscopy. This comparative analysis investigated the structures of pentitols, namely meso-ribitol, D-arabinitol, meso-xylitol, and D-lyxitol. Molecular mechanical methods, through the aid of TITAN software, attempted to estimate the lowest-energy (global minimum) conformation for each of these alditols. Hypothetical conformations in both the gaseous and solvent states of matter were analyzed for these alditols. A Monte Carlo searching method was explored that used this molecular mechanics approach in order to explore calculated minimized rotamers for these pentitols. Each rotatable, single-bond, between the individual carbon atoms as well as the remaining carbon and oxygen atoms of the alditol, was rotated at increments of 360°, 180°, 120°, 60°, 30°, and 15°.