Universidad de Granada
Facultad de Ciencias


Abstract: (Chemical Abstract 1999, 131:32123)

Theoretical calculations have been performed for different possible hydrogen bonding complexes between adenine and hydrogen peroxide (AHP). The studied complexes (1-6) were cyclic ones showing two hydrogen bonds of different strength. All the structures have been characterized at the B3LYP/6-31G(2d,p) and MP2(full)/6-31G(2d,p) levels, yielding only real frequencies (minima) at the B3LYP/6-31G(2d,p). The binding energies have been carried out for all the structures, taking into account the so-called BSSE, and yielding for the most stable structure 6 values of -11.53 and -11.95 kcal/mol at the B3LYP and MP2 levels, respectively. BSSE-free PES calculations were also performed for several complexes. The Bader analyses were also applied to investigate the hydrogen-bonding electronic properties.
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