|
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.
|
|
|
|
|
