The configuration effect on the exciton dynamics of zinc chlorin aggregates

Wei, An Jian; Lv, Siyuan; Zhang, Yuan; Xia, Cai-Juan; Wang, Luxia

doi:10.1039/d1cp03127a

Cited by 5 publications

(2 citation statements)

References 31 publications

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“…1 Because of their extraordinary photophysical and optoelectronic properties, synthetic analogs that mimic those systems draw interest with potential applications in solar cells, sensors or photodynamic therapy. [2][3][4][5] One of the systems that inspired a myriad of work is the self-assembled supramolecular structures of bacteriochlorophylls (BChls), which form highly efficient antennae to capture light without a protein scaffold to hold the structures together. [6][7][8] Replacing the central magnesium atom in BChl c with zinc has been a rewarding synthetic strategy to increase stability of the metal complexes.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

Atahan-Evrenk

2022

Preprint

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Zinc complexed porphyrin and chlorophyll derivatives form functional aggregates with remarkable photophysical and optoelectronic properties. Understanding the type and strength of intermolecular interactions between these molecules is essential for designing new materials with desired morphology and functionality. The dimer interactions of a molecular set comprised of porphyrin derivatives obtained by substitutional changes starting from free-base porphyrin is studied. It is found that B97M-rV/def2-TZVP level of theory provides a good compromise between the accuracy and cost to get the dimer geometries and interaction energies. The neglect of the relaxation energy due to the change in the monomer configurations upon complex formation, causes a more significant error than the basis set superposition error. The metal complexation increases the binding energy by about -6 to -8 kcal/mol, and the introduction of keto and hydroxy groups further stabilizes the dimers by -10 to -15 kcal/mol. Although the saturation of one of the pyrrol double bonds does not change the interaction energy, the addition of R groups increases it.

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Section: Introductionmentioning

confidence: 99%

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

Atahan-Evrenk

2022

Preprint

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“…Metalloporphyrins are ubiquitous in light-harvesting organisms . Because of their extraordinary photophysical and optoelectronic properties, synthetic analogues that mimic these systems draw interest with potential applications in solar cells, sensors, or photodynamic therapy. − One of the systems that inspired a myriad of work is the self-assembled supramolecular structures of bacteriochlorophylls (BChls), which form highly efficient antennae to capture light without a protein scaffold to hold the structures together. − Replacing the central magnesium atom in BChl c with zinc has been a rewarding synthetic strategy to increase the stability of the metal complexes . Moreover, by chemical modifications of the structures, their self-assembly processes and morphologies can be controlled …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Structure and Binding Energies of Dimers of Zn(II)-Porphyrin Derivatives

Atahan-Evrenk

2022

J. Phys. Chem. A

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Zinc-complexed porphyrin and chlorophyll derivatives form functional aggregates with remarkable photophysical and optoelectronic properties. Understanding the type and strength of intermolecular interactions between these molecules is essential for designing new materials with desired morphology and functionality. The dimer interactions of a molecular set composed of porphyrin derivatives obtained by substitutional changes starting from free-base porphyrin is studied. It is found that the B97M-rV/def2-TZVP level of theory provides a good compromise between the accuracy and cost to get the dimer geometries and interaction energies (IEs). The neglect of the relaxation energy due to the change in the monomer configurations upon complex formation causes a more significant error than the basis set superposition error. The metal complexation increases the binding energy by about −6 to −8 kcal/mol, and the introduction of keto and hydroxy groups further stabilizes the dimers by about −20 kcal/mol. Although the saturation of one of the pyrrol double bonds does not change the IE, the addition of R groups increases it.

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Theoretical studies on electromagnetic induced transparency and exciton–exciton annihilation in dye aggregates

Fan,

Chen,

Wang

2024

Chemical Physics Letters

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The configuration effect on the exciton dynamics of zinc chlorin aggregates

Abstract: The nonzero transition dipole moments of exciton states in J–H aggregates induce more bright levels. It is difficult for the excited coherent wave-packet to overcome the configuration barrier from the active region to the inactive one.

Cited by 5 publications

References 31 publications

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

Theoretical Study of the Structure and Binding Energies of Dimers of Zn(II)-Porphyrin Derivatives

Theoretical studies on electromagnetic induced transparency and exciton–exciton annihilation in dye aggregates

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