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Solvent effect investigation on the Conformational behaviors of 1-fluoro-N, N-dimethylmethanamine and analogs containing P, As atoms

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Figure

Table 1. B3lyp/6-311+G**calculated thermodynamic functions [enthalpies, Gibbs free energies (in hartree) and entropies (in cal mol-1K-1)], for the energy-minimum and energy-maximum geometries of compounds 1-3
Table 3. Calculated orbital occupancies(e),orbital energies [in atomic unit, (a.u.)], dipole moments (µ, in Debye) for the Gauche and Anti conformations of compounds 1–3, using NBO analysis based on the optimized structures at the B3LYP/6–311+G∗∗ level of theory
Figure 2: Schematic between the second order stabilization energies E) and

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