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. Author manuscript; available in PMC: 2018 Jun 29.
Published in final edited form as: J Phys Chem A. 2017 Jun 16;121(25):4825–4829. doi: 10.1021/acs.jpca.7b04034

Figure 3.

Figure 3

Gaussian 4 calculated relative thermodynamic stabilities of radicals after an electron addition to 5-Brcyt. The G4(PCM) free energy of Br− was added to the free energy of debrominated-radicals (IIa – IV) for the calculation of the relative stabilities with respect to 5-Brcyt radical anion. Relative free energies in kcal/mol are shown below each figure. For neutral 5-Brcyt LUMO (lowest unoccupied molecular orbital) is shown which is available for electron attachment. On anion surface, SOMO (singly occupied molecular orbital) is shown.