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. 2021 Jul 1;6(27):17720–17725. doi: 10.1021/acsomega.1c02385

Figure 4.

Figure 4

Six lowest energy structures of heterodimers of PrBz with PHA (row 1), 2FPHA (row 2), 3FPHA (row 3), and 4FPHA (row 4) calculated at the M06-2X/aug-cc-pVDZ level of theory. The absolute values of ZPE- and BSSE-corrected stabilization energies (kJ mol–1) are given in parenthesis for each structure. The coloring scheme for the two constituent monomers is different. The structure with carbon atoms in yellow is the PrBz, while the carbon atoms of FPHAs are shown in black and the fluorine atoms in blue.