Mechanistic study and design of porphyrin derivatives for inducing the triplet state of perylene bismide

Weerasinghe, Krishanthi C.; Wang, Tianyang; Zhuang, Jian; Liu, Dongzhi; Li, Wei; Zhou, Xueqin; Wang, Lichang

doi:10.1016/j.commatsci.2016.09.023

Cited by 3 publications

(3 citation statements)

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“…These may be observed from electron excitation. Understanding the excited state of materials, [91][92][93][94][95] tuning excitons, [96][97][98][99][100][101][102] and coherent state control 103 have been active research. The clusters discussed here with higher spin states seem to have the characteristic of forming coherent states and therefore exhibiting longer exciton relaxation.…”

Section: Discussionmentioning

confidence: 99%

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

Jayamaha,

Venus,

Nimmo

et al. 2023

Preprint

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Iron sulfur clusters are essential cofactors of numerous proteins that play many important biological roles due to their unique reactivity—a product of their geometry, oxidation, and spin states. The geometry of the iron sulfur clusters of [4Fe-4S]2+ and [4Fe-4S]3+ in various spin states was investigated using density functional theory (DFT). Geometry optimizations and vibrational frequency calculations were carried out on these clusters using the B3LYP functional and the 6-311+G(d,p) basis set. The most stable spin state for the [4Fe-4S]2+ cluster was found to be the 19-et, an antisymmetric structure. The most stable spin state for the [4Fe-4S]3+ cluster was found to be the 20-et, also an antisymmetric structure. Interestingly, these cubane clusters consist of J aggregates of four species of FeS and FeS+. The breakage of a monomer FeS from a [4Fe-4S] cluster under different environments may be responsible for the observations of noncubane [4Fe-4S] clusters. Furthermore, with increased spin state, the positive and negative charges on the iron and sulfur increased and decreased, respectively, and the structure of cubane [4Fe-4S]2+ cluster evolves from the structure with a Fe tetramer as core and S as ligands to J-aggregate of FeS and to a homogeneous [4Fe-4S]2+ cluster.

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Section: Discussionmentioning

confidence: 99%

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

Jayamaha,

Venus,

Nimmo

et al. 2023

Preprint

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“…137 The same methodology has been used in our previous studies of organic small molecules. 36,[138][139][140]…”

Section: Computational Detailsmentioning

confidence: 99%

“…31 In the search for panchromatic materials for solar cell applications, perylene derivatives were covalently linked to porphyrin to form a dyad to meet the requirement. [35][36][37] They have also been found in applications in the construction of memory device, 38 as the photodynamic therapy agent, 39,40 in imaging, 41 and as building blocks of the D-A type molecules [42][43][44][45][46][47] to generate polarization like inorganic materials. 48 One of the most recent active area of research related to perylene derivatives is in singlet fission [49][50][51][52] due to the their unique properties related to the triplet states.…”

Section: Introductionmentioning

confidence: 99%

DFT studies of perylenetetracarboxylic dianhydride and perylene diimide derivatives

Zhuang

Wang

2023

Preprint

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Perylenetetracarboxylic dianhydride (PTCDA) and perylene diimide (PDI) have been widely used as photosensitizers in many applications. Photophysical properties are key factors for efficient application of these materials. Furthermore, many functionalization of these materials come from the motivation of tuning their solubility, which may affect the photophysical properties of the resulting materials. As such, it is imperative to study the electronic and photophysical properties of PTCDA and PDI derivatives. In this work, we report DFT studies of 36 molecules consisting 18 PTCDA molecules and 18 PDI derivatives with the same set of functionalization at the bay positions. DFT results show that the impact of functionalization is similar in HOMO and LUMO energies to both PTCDA and PDI derivatives. Analysis of electronic results indicates extension of electron delocalization along the bay positions 1 and 7 is important in altering absorption wavelengths or HOMO-LUMO gaps

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