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. Author manuscript; available in PMC: 2019 Jul 4.
Published in final edited form as: Adv Synth Catal. 2018 Apr 16;360(13):2503–2510. doi: 10.1002/adsc.201701611

Table 3.

Free energy differences between the N-oxide and N-hydroxy forms (GN-oxide − GN-hydroxy) in kcal/mol of 1-hydroxy-1H-benzotriazole and its derivatives.

X, Y ΔGvacuo ΔGCH2Cl2 ΔGH2O
H, H –0.10 –3.46 –4.32
H, Cl 1.11 –2.64 –3.57
Cl, Cl 0.822 –2.63 –3.51
H, Ph 0.23 0.70 0.21