Electronic Structure of Covalently Linked Zinc Bacteriochlorin Molecular Arrays: Insights into Molecular Design for NIR Light Harvesting
Shrestha, K., González-Delgado, J. M., Blew, J. H., & Jakubikova, E. (2014, September 19). The Journal of Physical Chemistry A, Vol. 118, pp. 9901–9913.
MeSH headings : Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Porphyrins / chemistry; Quantum Theory; Spectroscopy, Near-Infrared; Zinc / chemistry
topics (OpenAlex): Porphyrin and Phthalocyanine Chemistry; Photosynthetic Processes and Mechanisms; Photoreceptor and optogenetics research
TL;DR:
A systematic study of the ground state electronic structure of zinc bacteriochlorin molecular arrays with various linkers and linker attachment sites employing density functional theory in combination with the energy-based fragmentation method, and the EBF with molecular orbitals method finds that the level of steric hindrance is directly correlated with the amount of ground sate electronic interactions between the ZnBCs.
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