Whether or not there could or would be an association between B(C6F5)3 and P(tBu)3, or similar acids and bases, still remains all but clear - different scenarios involving weak association between B(C6F5)3 and P(tBu)3 have found support in recent DFT calculations albeit not overwhelmingly.[1] The yet to be resolved paradox is that an association of the bimolecular FLPs, i.e. B(C6F5)3/P(tBu)3, still eludes the detection despite that the binding (interaction) energy is predicted to be in the range of 12 kcal/mol � 3 kcal/mol by DFT. Here we report results of our independent inquiry into the matter using the direct (ab initio) molecular dynamics simulations (AIMD) at finite temperature T = 300 K involving the re-calculations of the electronic structure of the whole molecular system and thus the energy and all the forces at each time step of the simulation at an accurate level of the density functional theory with the dispersion correction (DFT-D3) combined with a fairly large triple-zeta split-valence basis set 6-311++g**. All our calculations take into account perturbations of the molecular system due to collisions and thus the energy exchange with solvent (thermostat in Langevin dynamics). Although not yet the condensed-phase AIMD-treatment, our work uncovered rather unexpected effects of non-covalent interactions on the system dynamics.[1] (a) S. Grimme, H. Kruse, L. Goerigk, G. Erker, Angew. Chem. Int. Ed., 49 , 1402 (2010 ); (b) C. M�ck-Lichtenfeld, S. Grimme, Dalton Trans., 41 , 9111 (2012); (c) T. A. Rokob, A. Hamza, A. Stirling, T. Soos, I. Papai, Angew. Chem. Int. Ed., 47 , 2435 (2008); (d) H. W. Kim, Y. M. Rhee, Chem. Eur. J., 15 , 13348 (2009); (e) I. Bako, A. Stirling, S. Balint, I. Papai, Dalton Trans., 41 , 9023 (2012).

Ab initio molecular dynamics as a probe of possible noncovalent interactions between components of the frustrated Lewis pairs

245th National Meeting (2013)

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