Schematic plot of FNgCC−.
Schematic plots of TS1 and TS2 structures.
Potential energy curve of FArCC−. The energies were calculated at the CCSD(T)/aug-cc-pVTZ level. The FArCC− energies are relative to F− + Ar + CC(S) with F−Ar distance fixed at 2.211 Å and C−C distance fixed at 1.292 Å.
Contour plots of the calculated electron density (MP2/aug-cc-pVDZ) of FHeCC−, FArCC−, FKrCC−, and FXeCC−.
Contour plots of the calculated Laplacian of electron density (MP2/aug-cc-pVDZ) for FNgCC− in which the blue contour lines are in regions of electron concentration and the red contour lines are in regions of electron depletion.
The calculated structure of F−…(NgCC)2 at MPW1PW91/aug-cc-pVTZ level. The point group symmetry is C2h for Ng=He, and is D∞h for Ng=Ar, Kr, and Xe.
Calculated bond lengths (Å) and bond angles (°) of FNgCC−.
Calculated S-T gap and energies relative to FNgCC− (kcal/mol).
Calculated bond lengths (Å) and bond angles (°) of the transition states.
Calculated barrier heights (kcal/mol).
Calculated T1 values at CCSD/aptz//MPW1PW91/aptz level.
Calculated harmonic vibrational frequencies (cm−1) of FNgCC−.
Calculated atomic charges.a
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