Dimers of formic acid: Structures, stability, and double proton transfer

A stochastic search of the potential energy surface for the formic acid dimers results in 21 well-defined minima. A number of structures are reported here for the first time, others have already been experimentally detected or computationally predicted. Four types of different hydrogen bonds (HBs) a...

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Published inThe Journal of chemical physics Vol. 147; no. 4; p. 044312
Main Authors Farfán, Paola, Echeverri, Andrea, Diaz, Estefanía, Tapia, Juan David, Gómez, Sara, Restrepo, Albeiro
Format Journal Article
LanguageEnglish
Published United States 28.07.2017
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Summary:A stochastic search of the potential energy surface for the formic acid dimers results in 21 well-defined minima. A number of structures are reported here for the first time, others have already been experimentally detected or computationally predicted. Four types of different hydrogen bonds (HBs) are at play stabilizing the clusters: primary C=O⋯ H-O and H-O⋯ H-O and secondary C=O⋯ H-C and H-O⋯ H-C HBs corresponding to well-characterized bonding paths are identified. A novel C=O⋯ C stabilizing interaction is also reported. The double proton transfer reaction is calculated to occur in a synchronous fashion, with an energy barrier smaller than the energy needed to break up the dimers.
ISSN:1089-7690
DOI:10.1063/1.4985880