. 2014 Jun 26;48(15):8653–8663. doi: 10.1021/es500997e

Table 4. Activation Free Energies and Reaction Energies of Step 4^c and Heterolytic ONN(Me)₂–R⁺ Bond Dissociation Energies (HEBDE) to Release NDMA and Carbocations R⁺ Calculated at the B3LYP/6-311G* Level in the Gas Phase As Well As NDMA Molar Yields of These Tertiary Amines from Selbes et al.⁹.

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The NDMA yields of were found experimentally in this study.

The yield of ranitidine was reported for the R-Model.

At 298 K and 1 atm, in kcal/mol except for ΔS, which is in cal/mol·K.

Table 4. Activation Free Energies and Reaction Energies of Step 4c and Heterolytic ONN(Me)2–R+ Bond Dissociation Energies (HEBDE) to Release NDMA and Carbocations R+ Calculated at the B3LYP/6-311G* Level in the Gas Phase As Well As NDMA Molar Yields of These Tertiary Amines from Selbes et al.9.