Anton J. Stasyuk
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View article: Mechanical Strain‐Controlled Aromaticity in Cyclo[n]Carbons
Mechanical Strain‐Controlled Aromaticity in Cyclo[n]Carbons Open
Cyclocarbons have unique electronic and mechanical properties, but their extreme reactivity makes experimental studies and practical applications highly challenging. In this work, we use molecular modeling to investigate how mechanical str…
View article: Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes Open
Photodynamic therapy can advance with open-cage C 60 fullerenes for ROS generation. Enhanced efficiency arises from improved intersystem crossing and favorable electrochemical properties, outperforming pristine C 60 and its derivatives.
View article: All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes
All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes Open
Experimental and DFT host–guest complexation studies reveal the suitability of the nanographene tweezer for hosting [60] and [70]fullerenes.
View article: Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface
Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface Open
Photovoltaic technology, particularly perovskite solar cell (PSC) materials, has emerged as a promising avenue due to their excellent light-absorbing properties. Despite significant progress in PSC technology, defects within the perovskite…
View article: Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles
Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles Open
A method to synthesize cofacial dimeric porphyrins bearing eight corannulene units has been developed. It relies on the stability of octahedral CO-capped Ru(II) complexes linked by N-donor ligands. This specific arrangement provides an opt…
View article: Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model
Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model Open
This study introduces the Ground State Stability (GSS) rule that allows predicting the nature of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar pi-sextets in the closed- and open-shell configurati…
View article: Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model
Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model Open
This study introduces the Ground State Stability (GSS) rule that allows predicting the nature of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar pi-sextets in the closed- and open-shell configurati…
View article: Front Cover: A Voyage into Chemical Bonds and Aromaticity (Chem. Eur. J. 31/2024)
Front Cover: A Voyage into Chemical Bonds and Aromaticity (Chem. Eur. J. 31/2024) Open
This cover is dedicated to a special collection of works by colleagues and friends of Prof. Miquel Solà in honor of his 60th birthday. The artwork captures the main scientific interests of Professor Solà, including molecular aromaticity, c…
View article: A Voyage into Chemical Bonds and Aromaticity
A Voyage into Chemical Bonds and Aromaticity Open
This Guest Editorial introduces the special collection entitled "Frontiers in Chemical Bonding and Aromaticity" as a tribute to Professor Miquel Solà on the occasion of his 60th birthday.
View article: Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C<sub>18</sub> to C<sub>16</sub>
Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C<sub>18</sub> to C<sub>16</sub> Open
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 16 and C 18 molecules as …
View article: Unveiling the Reaction Mechanisms of the Synthesis and the Excited State Intramolecular Proton Transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐<i>a</i>]pyridine
Unveiling the Reaction Mechanisms of the Synthesis and the Excited State Intramolecular Proton Transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐<i>a</i>]pyridine Open
Given its wide variety of applications in the pharmaceutical industry, the synthesis of imidazo[1,2‐ a ]pyridines has been extensively studied since the beginning of the last century. Here, we disclose the mechanism for the synthesis of im…
View article: Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model
Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model Open
The Ground State Stability (GSS) rule predicts the ground state of indenofluorene-type systems: a triplet is favored if the open-shell (OS) form has double or more the number of π-sextets as the closed-shell form; otherwise, an OS singlet …
View article: Photoinduced Electron Transfer in Inclusion Complexes of Carbon Nanohoops
Photoinduced Electron Transfer in Inclusion Complexes of Carbon Nanohoops Open
ConspectusPhotoinduced electron transfer (PET) in carbon materials is a process of great importance in light energy conversion. Carbon materials, such as fullerenes, graphene flakes, carbon nanotubes, and cycloparaphenylenes (CPPs), have u…
View article: Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation Open
Fast photoinduced charge separation was predicted in non-covalent complexes of Pt 6 PBI 3 metallacage and endohedral metallofullenes.
View article: Excited State Processes in Supramolecular Complexes of Cyclic Dibenzopyrrolopyrrole Isomers with C<sub>60</sub> Fullerene
Excited State Processes in Supramolecular Complexes of Cyclic Dibenzopyrrolopyrrole Isomers with C<sub>60</sub> Fullerene Open
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 inclusi…
View article: Photoinduced electron transfer in [10]CPP⊃C60 oligomers with stable and well-defined supramolecular structures
Photoinduced electron transfer in [10]CPP⊃C60 oligomers with stable and well-defined supramolecular structures Open
MD simulations reveal that oligomers ([10]CPP_Fused⊃C60)24 and ([10]CPP_Fused⊃C60)32 with π-extended CPPs form stable, helix-like structures. The photoinduced electron transfer in these oligomers is favorable and occurs on a nanosecond tim…
View article: A step towards rational design of carbon nanobelts with tunable electronic properties
A step towards rational design of carbon nanobelts with tunable electronic properties Open
Belt-shaped aromatic compounds are among the most attractive classes of radial π-conjugated nanocarbon molecules. We propose rules for their design with improved electron-donating properties.
View article: γ-graphyne: A promising electron acceptor for organic photovoltaics
γ-graphyne: A promising electron acceptor for organic photovoltaics Open
The search for new materials is constantly ongoing. Recently, a two-dimensional carbon allotrope , γ-graphyne, has been synthesized with a unified crystalline structure . Because of its low LUMO and excellent electron mobility, it appears …
View article: Photoinduced electron transfer in host–guest complexes of double nanohoops
Photoinduced electron transfer in host–guest complexes of double nanohoops Open
The chemistry of hoop-shaped π-conjugated molecules has increased dramatically in recent years. We present here a computational modeling of photoinduced electron transfer processes in a series of host–guest complexes of Twin1 , Twin2 , and…
View article: The Hunter Falls Prey: Photoinduced Oxidation of C<sub>60</sub> in Inclusion Complex with Perfluorocycloparaphenylene
The Hunter Falls Prey: Photoinduced Oxidation of C<sub>60</sub> in Inclusion Complex with Perfluorocycloparaphenylene Open
Perfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms. Like CPPs, PFCPPs are highly strained, hoop‐shaped π‐conjugated molecules. In this article, we report a …
View article: Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions
Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions Open
The propensity of fullerene complex to photoinduced electron transfer is determined by electron-donating properties of the bowl. More extended π-conjugated molecular bowls with nitrogen atom in pentagonal rings promote faster charge separa…
View article: Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C<sub>60</sub>
Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C<sub>60</sub> Open
The formation of supramolecular complexes between C 60 and a molecular nanographene endowed with both positive and negative curvatures is described. The presence of a corannulene moiety and the saddle shape of the molecular nanographene al…
View article: Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C<sub>60</sub>
Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C<sub>60</sub> Open
The formation of supramolecular complexes between C 60 and a molecular nanographene endowed with both positive and negative curvatures is described. The presence of a corannulene moiety and the saddle shape of the molecular nanographene al…
View article: Unexpected Disparity in Photoinduced Reactions of C<sub>60</sub> and C<sub>70</sub> in Water with the Generation of O<sub>2</sub><sup>•–</sup> or <sup>1</sup>O<sub>2</sub>
Unexpected Disparity in Photoinduced Reactions of C<sub>60</sub> and C<sub>70</sub> in Water with the Generation of O<sub>2</sub><sup>•–</sup> or <sup>1</sup>O<sub>2</sub> Open
Well-defined fullerene-PEG conjugates, C60-PEG (1) and two C70-PEG (2 and 3 with the addition sites on ab-[6,6] and cc-[6,6]-junctions), were prepared from their corresponding Prato monoadduct precursors. The resulting highly water-soluble…
View article: How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes
How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes Open
Photoinduced electron transfer is studied in a series of inclusion complexes of structurally modified phenine nanotubes ( pNT ) with C 70 using the TD‐DFT method. Analysis of electronic properties of the complexes shows that the electron t…
View article: [10]CPP‐Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer
[10]CPP‐Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer Open
A number of non‐covalently bound donor‐acceptor dyads, consisting of C 60 as the electron acceptor and cycloparaphenylene (CPP) as the electron donor, have been reported. A hypsochromic shift of the charge transfer (CT) band in polar mediu…
View article: CCDC 1999902: Experimental Crystal Structure Determination
CCDC 1999902: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Correction: Cyclo[18]carbon: the smallest all-carbon electron acceptor
Correction: Cyclo[18]carbon: the smallest all-carbon electron acceptor Open
Correction for ‘Cyclo[18]carbon: the smallest all-carbon electron acceptor’ by Anton J. Stasyuk et al., Chem. Commun., 2020, 56, 352–355.