Abstract
In this article, we present conformation-dependent photophysical and excited state properties of trans- and cis- BPY oligomers. Oligomers up to tetramers for three conformers, namely, o-, m-, and p-, are constructed and optimized at the B3LYP-D3/def2-SVPD level. The photophysical and excited state properties are interpreted in terms of UV and CD spectra at the RI-ADC(2)/def2-TZVPD level. The UV spectra of oligomers of the m-conformer show high-intensity and red-shifted UV bands compared to o- and p-oligomers. The CD spectra of p-oligomers show intense CD bands compared to o- and p-oligomers in the case of trans-structures. In contrast, oligomers of each conformer of cis-structures show high-intensity CD bands. The excited states of (BPY)2 and (BPY)4 are also characterized by analysis of one-electron transition density matrix considering three descriptors: ωCT, dexc, and PRNTO. The ωCT values of dimers are in the range of 0.06-0.32, which indicates the excited states are mainly LE states, whereas, for (BPY)4, the ωCT values range from 0.17 to 0.53, indicating the possibility of partial CT in the excited states. These observations are also explained using the NTOs and e-h correlation plots.
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