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Electronic structure of purine tautomers

1970; Elsevier BV; Volume: 26; Issue: 5 Linguagem: Inglês

10.1016/s0040-4020(01)92977-1

1464-5416

B. Pullman, H. Berthod, Felix Bergmann, Z. Neiman, Hannah Weiler‐Feilchenfeld, Ernst Bergmann,

Surface Chemistry and Catalysis

Abstract The electronic properties of the four tautomers of purine have been studied theoretically by the PPP-DPB and by the CNDO/2 methods. The dipole moments and UV absorption spectra of simple derivatives of the different purine forms have been determined experimentally. On the whole, they are in good agreement with the predictions. In particular the N(1)H and N(7)H tautomers have moments higher by several Debyes than the N(3)H and N(9)H tautomers; the electronic spectra show a bathochromic shift from the N(9)H to the N(7)H to the N(1)H to the N(3)H form, in this order.