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Table 1 Mulliken atomic charges for selected elements from linear transit scan calculations

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

SMo–HRH
(Å)
CRH HRH Oeq Mo Ooxo SMo Sα Sβ
1.346 0.330 0.011 −0.469 0.414 −0.545 −0.391 −0.240 −0.221
1.496 0.323 −0.029 −0.467 0.428 −0.543 −0.367 −0.224 −0.219
1.646 0.328 −0.053 −0.469 0.428 −0.542 −0.359 −0.220 −0.215
1.796 0.335 −0.085 −0.473 0.428 −0.539 −0.353 −0.213 −0.207
1.946 0.199 0.048 −0.544 0.584 −0.532 −0.444 −0.184 −0.180
2.096 0.195 0.058 −0.562 0.618 −0.529 −0.474 −0.172 −0.172
2.246 0.084 0.142 −0.576 0.616 −0.567 −0.626 −0.220 −0.181