Adenine−Hydrogen Peroxide System: DFT and MP2 Investigation
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چکیده
منابع مشابه
Adenine-Hydrogen Peroxide System: DFT and MP2 Investigation
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 of 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/6-31...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1999
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp990671n