Schematic structure of the (EtLi)(MeOLi) dimer. Definition of the reaction coordinate for the PMF calculation.
PMF calculation at 200 K for the process. The reaction coordinate is equivalent to that defined in Scheme 1 for the EtLi-MeOLi system. Results obtained with SEBOMD (PM3), (B3LYP), and AIMD (B3LYP) methods are compared. B3LYP calculations were done with the 6-31G(d) basis set.
Schematic structure of the dimer corresponding to PMF minima at (a) and (b) in the SEBOMD (PM3) curve shown in Fig. 1.
PMF calculations at 200 K for the association of organolithium monomers. The reaction coordinate is equivalent to that defined in Scheme 1 for the EtLi-MeOLi system. Results using different theoretical methods are compared: plain line: SEBOMD (PM3); circles: (B3LYP/6-31G(d)); triangles: (MP2/6-31G(d)); full circles: .
Free energy of association at 200 K and energy minimum position , interaction energies , and entropy of association from (a) PMF or (b) static calculations (see text). Comparison of SEBOMD (PM3) and (B3LYP, MP2) methods. Values are in kcal/mol and angstrom.
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