Fig. 3 Electrostatic potential maps derived from B3LYP-DFT calculations for lumiflavin and ubiquinone in the respective oxidized (Fly and Qox) and radical anion forms (Flj-ad- and Qrad-)- Contour lines are at 60 kcal/mol intervals. |

Fig. 5.3 Variation of the li, 2s, 3s and contributions to the total electron density at the iron nucleus for a collection of iron complexes. Nonrelativistic B3LYP DFT calculations with the CP (PPP) basis set (taken from [19]) |

See also in sourсe #XX -- [ Pg.60 ]

© 2019 chempedia.info