共 63 条
Adenine-hydrogen peroxide system: DFT and MP2 investigation
被引:35
作者:
Dobado, JA
[1
]
Molina, J
[1
]
机构:
[1] Univ Granada, Inst Biotecnol, Grp Modelizac & Diseno Mol, E-18071 Granada, Spain
关键词:
D O I:
10.1021/jp990671n
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
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/6-31G(2d,p). The binding energies have been carried out for all of 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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页码:4755 / 4761
页数:7
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