Dimers of formic acid: Structures, stability, and double proton transfer.
作者： Paola Farfán , Andrea Echeverri , Estefanía Diaz , Juan David Tapia , Sara Gómez
DOI: 10.1063/1.4985880
关键词: Proton 、 Hydrogen bond 、 Transfer (computing) 、 Computational chemistry 、 Crystallography 、 Formic acid 、 Chemistry 、 Potential energy surface 、 Stability (probability)
摘要: A stochastic search of the potential energy surface for formic acid dimers results in 21 well-defined minima. number structures are reported here first time, others have already been experimentally detected or computationally predicted. Four types different hydrogen bonds (HBs) at play stabilizing clusters: primary C=O⋯ H-O and H-O⋯ H-O secondary C=O⋯ H-C H-O⋯ H-C HBs corresponding to well-characterized bonding paths identified. novel C=O⋯ C interaction is also reported. The double proton transfer reaction calculated occur a synchronous fashion, with an barrier smaller than needed break up dimers.
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