Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

Aksu, Huseyin; Maiti, Buddhadev; Ptaszek, Marcin; Dunietz, Barry D.

doi:10.1063/5.0023609

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

Journal Article · Mon Oct 05 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0023609· OSTI ID:1852262

Aksu, Huseyin ^[1]; Maiti, Buddhadev ^[2]; ^[3]; ^[2]

Kent State Univ., Kent, OH (United States). Dept. of Chemistry and Biochemistry; Canakkale Onsekiz Mart Univ., Canakkale (Turkey). Dept. of Physics; Kent State Univ., Kent, OH (United States)
Kent State Univ., Kent, OH (United States). Dept. of Chemistry and Biochemistry
Univ. of Maryland Baltimore County (UMBC), Baltimore, MD (United States). Dept. of Chemistry and Biochemistry

The excited-state properties and photoinduced charge-transfer (CT) kinetics in a series of symmetrical and asymmetrical Zn- and Au-ligated meso–meso-connected bacteriochlorin (BChl) complexes are studied computationally. BChl derivatives, which are excellent near-IR absorbing chromophores, are found to play a central role in bacterial photosynthetic reaction centers but are rarely used in artificial solar energy harvesting systems. The optical properties of chemically linked BChl complexes can be tuned by varying the linking group and involving different ligated metal ions. We investigate charge transfer in BChl dyads that are either directly linked or through a phenylene ring (1,4- phenylene) and which are ligating Zn or Au ions. The directly linked dyads with a nearly perpendicular arrangement of the BChl units bear markedly different properties than phenylene linked dyads. In addition, we find that the dielectric dependence of the intramolecular CT rate is very strong in neutral Zn-ligated dyads, whereas cationic Au-ligated dyads show negligible dielectric dependence of the CT rate. Rate constants of the photo induced CT process are calculated at the semiclassical Marcus level and are compared to fully quantum mechanical Fermi’s golden rule based values. The rates are calculated using a screened range separated hybrid functional that offers a consistent framework for addressing environment polarization. We study solvated systems in two solvents of a low and a high scalar dielectric constant.

View Accepted Manuscript (DOE)

Research Organization:: Kent State Univ., Kent, OH (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0016501

OSTI ID:: 1852262

Alternate ID(s):: OSTI ID: 1670225

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 153; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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