Publications by authors named "A A Voityuk"
Recent advances in synthetic methods, combined with tip-induced on-surface chemistry, have enabled the formation of numerous cyclocarbon molecules. Here, we investigate computationally the experimentally studied C and C molecules as well as their van der Waals (vdW) complexes with several typical donor and acceptor molecules. Our results demonstrate a remarkable electron-withdrawing ability of cyclocarbon molecules.
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- Photoinduced electron transfer (PET) in carbon materials, such as fullerenes and graphene, is crucial for enhancing light energy conversion and developing efficient photovoltaic devices.
- Cycloparaphenylenes (CPPs) and their derivatives are essential components in supramolecular chemistry, serving as effective receptors for facilitating charge transfer between donor and acceptor molecules.
- The study employs computational methods to model charge separation and recombination in carbon nanohoops, exploring how different molecular modifications can improve PET efficiency.
Article Synopsis
- - We introduce an easy-to-use and affordable computational method for estimating how an external electric field influences the charge transfer rate constant (kCT) in molecular donor-acceptor systems.
- - This method helps identify both the optimal strength and direction of the electric field to significantly enhance kCT, with some cases showing over a 4000-fold increase.
- - Additionally, the protocol can predict how the kCT is affected by nearby charged functional groups, aiding in the design of more efficient donor-acceptor combinations.
An approach to modulating the properties of carbon nanorings by incorporating pyrrolo[3,2-b]pyrrole units is of particular interest due to the combined effect of heteroatom and antiaromatic character on electronic properties. The inclusion of units other than phenylene leads to the formation of stereoisomers. In this work, we computationally study how the spatial orientation of monomeric units in the ring affects the properties of cyclic dibenzopyrrolo[3,2-b]pyrroles and their complexes with C fullerene.
View Article and Find Full Text PDFπ-Conjugated organic molecules have exciting applications as materials for batteries, solar cells, light-emitting diodes, Among these systems, antiaromatic compounds are of particular interest because of their smaller HOMO-LUMO energy gap compared to aromatic compounds. A small HOMO-LUMO gap is expected to facilitate charge transfer in the systems. Here we report the ground and excited-state properties of two model nanohoops that are nitrogen-doped analogs of recently synthesized [4]cyclodibenzopentalenes - tetramers of benzene-fused aromatic 1,4-dihydropyrrolo[3,2-]pyrrole ([4]DHPP) and antiaromatic pyrrolo[3,2-]pyrrole ([4]PP).
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