Ab initio study of ascorbic acid conformations
Mohammad A. Al‐Laham, George A. Petersson, Paul Haake · Journal of Computational Chemistry · 1991
Abstract The STO‐3G optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimized conformers shows that full optimization is essential to obtain meaningful results. However, optimization of the ring structure is almost independent of optimization of the side‐chain structure. One of the STO‐3G optimized gas phase conformers is very close to the X‐ray structure of the crystal.