The four purine tautomers are compared by two all-valence electron methods: CNDO/2 and MINDO. The experimental ionization potential of purine is in good agreement with the value calculated by MINDO, while dipole-moment measurements agree better with those calculated by CNDO/2 Markedly different results are obtained when charge distributions are calculated by the two methods.
Z. Neiman, J. Chem. Soc., Perkin Trans. 2, 1972, 585 DOI: 10.1039/P29720000585
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