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Therefore, the optimal conditions were set to 3 mol % of [Pd OCOCF3 2], 3.0 equiv of phenylboronic acid (2 a), 3.0 equiv of DMSO, and 1.0 equiv of BQ in THF at 50 °C.
The maximum steric and electrostatic energy thresholds were set to be 30 kcal/mol.
(NH4 2SO4 was used as inorganic nitrogen source, and the carbon/nitrogen ratios (C/N) (mol/mol) were set at 5, 15, and 25, respectively.
The miRanda parameters were set as free energy < −20 kcal/mol and score > 50.
Threshold score and energy were set at 100 and -19 kcal/mol respectively.
The parameters of TargetScan and miRanda were set as score >50 and free energy < -20 kcal/mol respectively.
The thresholds for candidate target sites were set at S ≥ 140 and ΔG < -20 kcal/mol [ 48].
In this process, the total amount of NaN3 was set at 10.35 mol to produce 15.5 mol of N2, as seen in the reaction (Equation 2).
For reference simulation, 30 wt% MEA and 40 wt% DEA aqueous amine are used to capture 90% CO2 of flue gas, and the CO2 lean loading is set at 0.25 mol CO2/mol MEA and 0.1 mol CO2/mol DEA, which are all at their typical concentrations in various literatures and practice.
(Mal2− cyt) was set at 0.001 mol L−1 which is within the range mentioned by Lobit et al. [ 17]. pHcyt was set at 7 according to the common notion of a neutral cytosol.
The mole flow of ammonia was set to be 0.5 mol/min.
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