Energetics: ΔE with ZPE correction and ΔG calculated at 15 K as obtained from MP2/aug-cc-pVTZ//CCSD(T)/aug-cc-pVTZ calculations.
|Reaction||ΔE (kcal/mol)||ΔG (kcal/mol)||Ea (kcal/mol)|
|(1)||NH3 + CONH → UreaH+||–50.48||–50.30||(–7.82)a|
|(2)||NH + HNCO → UreaH+||–20.31||–20.14||(23.15)a|
|(3)||NH3OH+ + HCONH2 → UreaH+ + H2O||–71.60||–70.10||17.60|
|(4)||NH2OH + HCONH2 → UreaH+ + H2O||–97.40||–97.30||–8.04|
|(5)||NH2OH + HCOHNH → UreaH+ + H2O||–70.49||–70.40||18.80|
|(6)||NH + HCONH2 → UreaH+ + H2||–4.89||–4.73||85.18|
|(7)||NH3 + HCOHNH → UreaH+ + H2||–12.41||–12.26||77.66|
|(8)||CH3NH2 + HCOHNH → UreaH+ + CH4||–35.47||–35.44||70.58|
|(9)||CH3NH + HCONH2 → UreaH+ + CH4||–16.94||–16.89||89. 13|
|(10)||NH3 + HNCO → Urea||–14.78||–14.64||–|
|(11)||NH2OH + HCONH2 → Urea + H2O||–57.46||–57.38||60.26|
|(12)||NH3 + HCONH2 → Urea + H2||0.61||0.75||–|
|(13)||CH3NH2 + HCONH2 → Urea + CH4||–22.44||–22.79||–|
|(14)||NH2⋅ + HCONH2 → Urea + H⋅||–1.84||–1.65||16.22|
|(15)||NH3 + HCONH⋅ → Urea + H⋅||–11.76||–11.65||6.18|
Notes: Activation energies, Ea (with ZPE correction), as obtained at the same level of theory for the different path investigated are shown. When a pathway was not characterized (see text) it is marked with –. For UreaH+ we report the energy formation for the most stable isomer. (a) Values as from Spezia et al. (2009).
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