. Author manuscript; available in PMC: 2009 Nov 10.

Published in final edited form as: Biochemistry. 2009 Jun 30;48(25):5963–5971. doi: 10.1021/bi900140c

Table 5.

Merz-Singh-Kollman(50, 51) charges on the nucleophilic oxygen atom, the phosphorus atom and the oxygen of the departing leaving group, as evaluated by the COSMO solvation model, in both the reactant (RS) and transition (TS) states.

X	pK_a	RS			TS
		O_nuc	P	O_lg	O_nuc	P	O_lg
O	8.9	−0.88	1.35	−0.67	−0.84	1.43	−0.84
CHF	9.0	−0.88	1.39	−0.64	−0.87	1.44	−0.79
CHCl	9.5	−0.88	1.31	−0.62	−0.79	1.56	−0.86
CHBr	9.9	−0.88	1.38	−0.65	−0.75	1.46	−0.81
CH₂	10.5	−0.88	1.37	−0.69	−0.73	1.62	−0.78
CF₂	7.8	−0.88	1.31	−0.53	−1.03	1.48	−0.79
CFCl	8.4	−0.88	1.32	−0.55	−0.75	1.48	−0.84
CCl₂	8.9	−0.88	1.32	−0.59	−0.72	1.48	−0.84
CBr₂	9.3	−0.88	1.31	−0.56	−0.73	1.54	−0.91