Published June 14, 2024
| Version v1
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TD-DFT of Dipyrrolonaphthyridinedione (DPND) Annihilators
Authors/Creators
-
1.
University of California San Diego
Description
Molecular geometry of the first excited triplet (T1) and singlet (S1) state energies of DPND derivatives 1-6 were modelled using the quantum chemistry software Gaussian. Density functional theory (DFT) geometry optimization was performed using the B3LYP/6-31G(d) functional/basis set in a vacuum. The T1 and S1 energies were obtained by employing time dependent DFT calculations with the same functional/basis set.
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Additional details
Identifiers
Related works
- Is supplement to
- Journal article: 10.1002/anie.202411003 (DOI)
Funding
- U.S. National Science Foundation
- UC San Diego MRSEC: an NSF Materials Research Science and Engineering Center 2011924
- W. M. Keck Foundation