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. Author manuscript; available in PMC: 2019 Nov 7.
Published in final edited form as: J Am Chem Soc. 2018 Oct 24;140(44):14761–14769. doi: 10.1021/jacs.8b08152

Figure 4.

Figure 4.

(A, B, C, green label) Torsional angle maps of a Phenyl (Ph)-amidine (Am) bond for DB2708, DB2759, and DB2762; (D, E, blue label) a Ph-BI bond for DB2708 and DB2753; and (F, G, purple label) a Thiophene (Thio)-Ph bond for DB2708 and DB2754. A comparison of the KD values and torsional angles/rel. Es for the three aromatic substituted compounds versus the unsubstituted control compound, DB2708 is shown in H. The torsional angles at minimum relative energies and the energies are also shown in H. The energy required to move the compounds from the structurally most stable state to a 0° torsional angle is the minimum relative E in H and the plots. All calculations are performed at the B3LYP/6–31G* level of theory. The range of dihedral is from 0°−100°. The scanned dihedral angle calculations are shown as the bold red line at 0° in each plot.