Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 125, Issue 12, Pages 2480-2491Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.1c00217
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Funding
- Minnesota Supercomputing Institute
- NSERC
- CFI
- NSF
- WestGrid Canada
- University of Tennessee
- E-IMR center at the Institute for Materials Research, Tohoku University
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The study demonstrated that the hybrid B3LYP functional provides a good compromise for accurate prediction of localized pi-pi* and intramolecular charge-transfer transitions in fully conjugated porphyrin oligomers, allowing confident interpretation of UV-vis-NIR spectra. TDDFT-based sum-over-state calculations correctly predicted the signs and shapes of magnetic circular dichroism signals in the low-energy region of the spectra for porphyrin tape dimers and trimers, along with parent monomers.
The ability of density functional theory (DFT) and time-dependent DFT (TDDFT) methods for the accurate prediction of the energies and oscillator strengths of the excited states in a series of fully conjugated meso-meso beta-beta beta-beta triple-linked porphyrin oligomers (porphyrin tapes 2-12) was probed in the gas phase and solution using several exchange-correlation functionals. It was demonstrated that the use of the hybrid B3LYP functional provides a good compromise for the accurate prediction of the localized pi-pi* and intramolecular charge-transfer transitions, thus allowing confident interpretation of the UV-vis-NIR spectra of porphyrin oligomers. The TDDFT-based sumover-state (SOS) calculations for the porphyrin tape dimer 2 and trimer 3 as well as parent monomer 1 correctly predicted the signs and shapes of the magnetic circular dichroism (MCD) signals in the low-energy region of the spectra.
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