The conformers optimized by the CCSD, MP2, and B3LYP methods with the labeled atoms (1: carbon; 2: oxygen; 3 and 4: nitrogen; 5–8: hydrogen).
Schematic active space used in the transition energy calculations with the method.
Equilibrium structures, transition states, and minimum-energy crossing point in/between the and states, and the relevant intermediates and products in the state for the deamination and dehydration reactions of molecule.
The potential energy profiles of the C1–N4 bond fission in the , , and states with the single-point energies calculated with the method. Unit for energy is kcal/mol.
The schematic potential energy profiles for the deamination and dehydration reactions with the single-point energies calculated with the method. Unit is kcal/mol for energy.
Relative potential energies (unit: kcal/mol) of the conformers with/without the ZPE corrections.
Transition energies (unit: kcal/mol) of in the Franck–Condon region based on the different conformers.
Geometrical parameters of the optimized structures with the different methods.
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