作者: Ignasi Mata , Elies Molins , Ibon Alkorta , Enrique Espinosa
DOI: 10.1021/JP510198G
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摘要: A theoretical study of anionic complexes formed by two partly deprotonated oxoacids joined hydrogen bonds has been carried out at the MP2 computational level. In spite ionic repulsion, local energy minima are found both in gas phase and aqueous solution. Electrostatic potential electron density topologies, comparison with neutral oxoacids, reveal that ionization no significant effect on properties bonds. The stability is explained attractive forces localized a volume situated bond defined as electrostatic attraction region (EAR) determined topological analyses potential, electric field lines. solution, strong repulsion mostly screened surrounding polar solvent, which only leads to weak destabilizing interaction finally favors th...