Tautomerism and the maximum hardness principle

摘要

Through the application of the atom-bond electronegativity equalization method (ABEEM) to the calculation of the hardnesses of more than 300 tautomers, it can be seen that the maximum hardness principle is nearly useless to account for their relative stabilities. Moreover, by calculating the energies of these tautomers with the HF, B3LYP, B3PW91, and MP2 methods at the 6-31G, 6-31G*, 6-31G*', 6-31+G**, 6-311.G**, or 6-311++G** level, it is found that all these methods may not be always reliable in predicting their relative stabilities. (c) 2006 Wiley Periodicals, Inc.