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Title

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

AuthorsTorrent-Sucarrat, Miquel CSIC ORCID; Anglada Rull, Josep M.
KeywordsGas-phase hydrogen-bonded complexes
Formic acid
Hydroperoxyl radical
Hydroperoxyl radical
Stabilites
Bond interaction
Geometrical constraints
Further effects
Resonance-assisted hydrogen bonds
Inductive effects
Transition structures
Issue Date19-Jul-2006
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry A 110(31): 9718-9726 (2006)
AbstractWe 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.
Description9 pages, 5 tables, 4 figures.
Publisher version (URL)http://dx.doi.org/10.1021/jp060884u
URIhttp://hdl.handle.net/10261/12377
DOI10.1021/jp060884u
ISSN1089-5639
E-ISSN1520-5215
Appears in Collections:(IQAC) Artículos

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