351. Dimers of formic acid: Structures, stability, and double proton transfer.
- Author
-
Farfán, Paola, Echeverri, Andrea, Diaz, Estefanía, Tapia, Juan David, Gómez, Sara, and Restrepo, Albeiro
- Subjects
FORMIC acid ,PROTON transfer reactions ,MOLECULAR structure of dimers ,CHEMICAL stability ,POTENTIAL energy surfaces - Abstract
A stochastic search of the potential energy surface for the formic acid dimers results in 21 welldefined 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. [ABSTRACT FROM AUTHOR]
- Published
- 2017
- Full Text
- View/download PDF