Figure 2.
HOMO–LUMO orbitals for Py_2, Py_3, Py_5, Py_6, Py_8, Py_11 and Py_12 involved in the π–π* transition (calculated at UB3LYP/6-31G* level; for Py_5 and Py_11, the alkyl chains have been simplified to reduce the computational cost).
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