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On the Gas Phase Hydrogen Bond Complexes between Formic Acid and Hydroperoxyl Radical. A Theoretical Study

AutorTorrent-Sucarrat, M.; Anglada Rull, Josep M.
Palabras claveGas-phase hydrogen-bonded complexes
Formic acid
Hydroperoxyl radical
Hydroperoxyl radical
Bond interaction
Geometrical constraints
Further effects
Resonance-assisted hydrogen bonds
Inductive effects
Transition structures
Fecha de publicación19-jul-2006
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry A 110(31): 9718-9726 (2006)
ResumenWe present a systematic study on the gas-phase hydrogen-bonded complexes formed between formic acid and hydroperoxyl radical, which has been carried out by using B3LYP and CCSD(T) theoretical approaches in connection with the 6-311+G(2df,2p) basis set. For all complexes we have employed the AIM theory by Bader and the NBO partition scheme by Weinhold to analyze the bonding features. We have found 17 stationary points, and 11 of them present a cyclic structure. Their computed stabilites vary from 0.3 to 11.3 kcal/mol, depending on several factors, such as involvment in the hydrogen bond interaction, the geometrical constraints, and the possible concurrence of further effects such as resonance-assisted hydrogen bonds or inductive effects. In addition, three stationary points correspond to transition structures involving a double proton-transfer process whose features are also analyzed.
Descripción9 pages, 5 tables, 4 figures.
Versión del editorhttp://dx.doi.org/10.1021/jp060884u
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