. 2016 Apr 28;144(16):164115. doi: 10.1063/1.4946779

TABLE IV.

Reaction barriers for the self-attack of MOR with different leaving groups. All values are kcal/mol. The experimental barriers for the leaving groups with 2-hydroxypropyl phosphate (Expt. I) and uridine 3′-phosphate (Expt. II) are shown due to the lack of available experimental data with MOR. Calculations performed with DFTB3+VR-SCOSMO with no additional, higher-level corrections.

	Calculated		Experiment
Model/Reference	VR-SCOSMO	PCM^a	Expt. I^b	Expt. II^c
HO⁻	24.90	…	…	…
CH₃O⁻	28.10	24.43	27.09	…
CH₃CH₂O⁻	26.60	25.84	28.55	23.37
CH₃CH₂CH₂O⁻	27.38	24.26	…	…
(CH₃)₂CHO⁻	28.87	25.96	30.76	26.02
CH₃COO⁻	8.19	11.91	…	…
PhO⁻	22.72	14.76	22.62	…

^{^a}

M06-2X/6-311++G(3df,2p)//6-311++G(d,p) with PCM implicit solvation. Ref. 19.

^{^b}

2-hydroxypropyl phosphate. Ref. 76.

^{^c}

Uridine 3′-phosphate. Ref. 77.