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. Author manuscript; available in PMC: 2015 Jan 3.
Published in final edited form as: Chembiochem. 2013 Dec 9;15(1):68–79. doi: 10.1002/cbic.201300622

Figure 8.

Figure 8

A) Electrostatic potential maps. Equilibrium geometry of the select AIAs calculated by the DFT B3LYP approximation at the 631G* level. Space filling model are shown on the top with space filling electrostatic potential molecular surfaces at the bottom, with blue as a positive potential and red as a negative potential, and the color was set in the same scale. B) Comparison of dipole moments. Ab initio calculated electrostatic potential maps for the pyridine, pyrimidine and pyridazine units of DB766, DB1831 and DB1937, respectively. These units are shown on the left with their dipole moments. The electrostatic potential maps are shown in the center, and the magnitudes of the dipoles are displayed on the right.