Theoretical Study of Ascorbic Acid Interacting with C61(COOH)2 Complexes

Total energy ab initio calculations were performed to predict the interaction of the C-61(COOH)(2) complex with ascorbic acid. The analysis included structural properties, charge distribution and binding energy calculations. The binding energy of the ascorbic acid to C-61(COOH)(2) was determined as similar to 0.16 eV. The presence of the ascorbic acid causes the charge distribution to be strongly localized around the carboxylic radical. The results points to the ascorbic acid to interact weakly with the C-61(COOH)(2) through a physisorption regime leading to minor modifications of the electronic properties but for a re-distribution of charges in the HOMO states.