화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.44, 11964-11970, 2010
A Generalized Formulation of Ion-pi Electron Interactions: Role of the Nonelectrostatic Component and Probe of the Potential Parameter Transferability
The intermolecular potentials for hexafluolobenzene (HFBz) and 1,3,5-influorobenzene (TFBz) interacting with alkali (M+: M = Li, Na, K, Rb, Cs) and halogen (X-, X = F, Cl, Br, I) ions are provided as a combination of electrostatic and nonclectrostatic terms. The ion-HFBz and ion-TFBz electrostatic components are formulated as a sum of Coulombic potentials associated with the interactions between the ion charge and point charges on the molecular frame, whose distributions are consistent with the permanent quadrupole moment of HFBz and TFBz, respectively. The corresponding nonelectrostatic components are represented as a SLIM of effective potential functions, each one having a specific physical meaning, related to ion molecular bond pair interactions In the present paper, we test the transfer ability or the ion bond potential parameters Moreover, the powerfulness of the model is analyzed by comparing predicted binding energies and equiliburum geomctries for the family of M+-HFBz. X -HFBz M+-TFBz, and X-TFBz, systems with available ab initio results