Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study
作者： Ibon Alkorta , Fernando Blanco , José Elguero , Carolina Estarellas , Antonio Frontera
DOI: 10.1021/CT800444E
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摘要: A computational study of the complexes formed by tetrafluoroethylene, C2F4, with anions has been carried out means density functional theory (DFT) and second-order Moller-Plesset (MP2) methods, up to MP2/aug-cc-pVTZ level. In addition, possibility cooperativity in interaction hydrogen-bond donors (FH, ClH, H2O) when interacting different faces C2F4 molecule explored. Electron analyzed atoms molecules (AIM) methodology, while natural bond orbital (NBO) methodology used characterize interaction. energy decomposition analysis (NEDA) applied analyze source The energetic results indicate that is a weaker anion receptor than C6F6, but combination anions, it became stronger hydrogen acceptor C2H4. Cooperativity effects are observed YH·C2F4·X(-) clusters. C2F4·X(-) dominant attractive terms electrostatic polarization ones, charge transfer increases significantly, becoming most important term for FH ClH studied here.
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