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Table 2 The Mulliken atomic charges for selected elements from geometry optimization for the structures shown in Scheme 2

From: Modeling the transition state structure to probe a reaction mechanism on the oxidation of quinoline by quinoline 2-oxidoreductase

Geometries CRH HRH Oeq Mo Ooxo SMo Sα Sβ
a 0.020 0.117 −0.597 0.662 −0.468 −0.415 −0.153 −0.054
b 0.110 0.128 −0.586 0.633 −0.547 −0.644 −0.231 −0.182
c 0.200 0.049 −0.541 0.579 −0.520 −0.448 −0.187 −0.175
d 0.329 −0.006 −0.467 0.410 −0.524 −0.383 −0.238 −0.216
e 0.342 0.035 −0.526 0.528 −0.466 −0.235 −0.113 −0.079
f 0.349 −0.479 0.473 −0.522 −0.584 −0.205 −0.168