Supporting information for Hur and Bruice (2002) Proc. Natl. Acad. Sci. USA, 10.1073/pnas.142307099.

Table 5. Atomic charges used in simulation

Atom

OMP

O2(H+)I–

N1

0.031588

0.707351

C2

0.605043

0.142253

O2

–0.625395

–0.625973

N3

–0.539719

–0.091388

C4

0.732113

0.210087

O4

–0.644645

–0.630205

C5

–0.517560

0.284127

C6

–0.017342

–1.229520

C7†

0.881161

0.768432

O8†

–0.765036

–0.384216

O9†

–0.765036

–0.384216

These atomic charges were calculated by fitting to the electrostatic potential generated at the MP2/6-31+G*//RHF/6-31+G* level of theory by Mertz-Kollman scheme.

†

C7, O8, and O9 in O2(H+)I– represent atoms in CO2.