Energy landscape of perylenediimide chromophoric aggregates

Panthakkal Das, Pallavi; Mazumder, Aniruddha; Rajeevan, Megha; Swathi, Rotti Srinivasamurthy; Hariharan, Mahesh

doi:10.1039/d3cp04609e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04609e

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Energy landscape of perylenediimide chromophoric aggregates

Pallavi Panthakkal Das,

Aniruddha Mazumder,

Megha Rajeevan

et al.

Abstract: Energy decomposition analysis unravels the competition between the attractive and repulsive non-covalent interactions modulating the stability of perylenediimide aggregate systems, tracing the energy landscape.

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Cited by 5 publications

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Self‐Assembled Bent Perylenediimides

Wang,

Qian,

et al. 2024

Angewandte Chemie

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The properties of π‐functional materials are predominantly influenced by both their molecular structures and interactions between π‐systems. Recent advancements have focused on modifying the geometry or topology of π‐molecules from planar to nonplanar conformations to tailor molecular properties. However, the interactions among nonplanar π‐molecules remain largely unexplored, likely due to the significant reduction in contact surfaces arising from their curved structures. Herein, we investigated the electro‐optical properties and π‐stacking behaviors of a series of bent perylenediimides (B‐PDIs) with gradual changes in bending angles, achieved by altering the lengths of linear alkyl chains connecting the two nitrogen positions of each PDI. Curvature‐dependent self‐assembly of these bent PDIs is observed, which is primarily driven by dipole‐dipole interactions rather than dispersion forces. More importantly, fine‐tuning intermolecular coupling through bending enables excited‐state symmetry‐breaking charge separation in [n]B‐PDIs (n = 16, 12) in the crystalline solid state.

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Self‐Assembled Bent Perylenediimides

Wang,

Qian,

et al. 2024

Angewandte Chemie

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Self‐Assembled Bent Perylenediimides

Wang,

Qian,

et al. 2024

Angew Chem Int Ed

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Cross‐Transition‐Dipole Stacking of Conjugated Organic Molecules: Structure, Exciton Behavior and Optoelectronic Property

Li,

Xie

2024

Chemistry A European J

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Organic conjugated molecules have gained widespread application as organic semiconductors due to their unique optoelectronic properties. The rigidity of these large conjugated structures facilitates strong intermolecular interactions, which significantly influence their properties in the solid state through various molecular arrangements. The study of the relationship among molecular arrangement, exciton behavior, and optoelectronic properties is an eternal research topic. Cross‐dipole stacking is a specific molecular arrangement that demonstrates unique characteristics and has received continuous attention over the past decades. This mini‐review will first discuss the unique exciton behaviors in cross‐dipole stacking based on exciton models, including weak exciton coupling and suppression of Förster resonance energy transfer. These exciton behaviors, determined by molecular stacking arrangements, are fundamental to the optoelectronic properties of cross‐dipole stacking systems. Next, we will introduce well‐defined cross‐dipole systems and summarize their design principles from a molecular structure perspective. Finally, we will present the specific optoelectronic properties of cross‐dipole stacking systems and their outstanding performance, such as high solid‐state luminescence, good charge carrier mobility, and significant CD/CPL. Through this mini‐review, we hope to enhance the understanding of cross‐dipole stacking, contributing to the construction of such systems, the exploration of excited‐state behaviors, and the discovery of high‐performance materials.

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Energy landscape of perylenediimide chromophoric aggregates

Abstract: Energy decomposition analysis unravels the competition between the attractive and repulsive non-covalent interactions modulating the stability of perylenediimide aggregate systems, tracing the energy landscape.

Cited by 5 publications

References 53 publications

Self‐Assembled Bent Perylenediimides

Self‐Assembled Bent Perylenediimides

Self‐Assembled Bent Perylenediimides

Cross‐Transition‐Dipole Stacking of Conjugated Organic Molecules: Structure, Exciton Behavior and Optoelectronic Property

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