Poster Espa2006

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Poster presentado en la conferencia Electronic Structure Principles and Applications, Santiago de Compostela 2006

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Poster Espa2006

  1. 1. New Molecular Tweezers for Anion Recognition Jose M. Hermida Ramón and Carlos M. Estévez Department of Physical Chemistry. Facultade de Químicas. Universidade de Vigo. Goal = to design molecular tweezers with their MEP in the concave side more positive than the concave one, which can hold anions. Methods : DFT/6-31+G* geometry optimizations. Truhlar’s functional MPW1B95. 2 Counterpoise for BSSE on the complexes optimized geometries. Proposed molecular tweezer Complexation with halide anions Cl - Br - I -  E complex = -29.47 kcal mol -1 E deformation = 2.73 kcal mol -1  E complex = -26.45 kcal mol -1 E deformation = 2.79 kcal mol -1  E complex = -26.14 kcal mol -1 E deformation = 2.04 kcal mol -1 References: 1 Hermida-Ramón, J. M., Estévez, C.M.; ESPA2006 oral presentation. 2 Zhao, Y, Truhlar, D. G.; J.Phys. Chem. 108 (33): 6908-6918 2004 3 Klärner, F.-G., Kahlert, B.; Acc. Chem. Res. 36 (12): 919-932 2003 MEP in a.u. MEP in the molecular plane MEP in the center of the cavity Klärner´s molecular tweezers: can bind to electrodeficient molecules After fluorine substitution, can hold anions. 1 The MEP in the concave side is almost neutral and less positive than in the convex one. 1 I -  E complex , complexation energies (corrected for BSSE), slightly larger that the corresponding ones for cation complexes with Klärner´s molecular tweezers. 3 F O concave side MEP > convex side MEP

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