Article
Chemistry, Multidisciplinary
Olga Kataeva, Kamil Ivshin, Kirill Metlushka, Kristina Nikitina, Vera Khrizanforova, Yulia Budnikova, Robert R. Fayzullin, Shamil Latypov, Sandra Schiemenz, Michael Bretschneider, Alexey Popov, Stanislav Avdoshenko, Yulia Krupskaya, Bernd Buchner, Martin Knupfer
Summary: A series of new charge-transfer cocrystals of F(2)TCNQ with anthracene, tetracene, and chrysene were prepared and characterized. The study revealed that face-to-face pi-pi interactions are crucial for the formation of cocrystals, but lateral noncovalent interactions also play a significant role in the supramolecular arrangement and charge transfer. UV/vis spectroscopy and electronic structure quantum chemical calculations classified these cocrystals as small-gap semiconductors with energy gaps of 0.7-1.3 eV.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Anastasia D. Pykhova, Olesya O. Semivrazhskaya, Nataliya A. Samoylova, Alexey A. Popov, Ilya N. Ioffe, Alexey A. Goryunkov
Summary: The synthesis and computational study of Sc3N@C-78(CF2) is reported, showing that it is more reactive than Sc3N@C-80 and somewhat more reactive than C-60 towards CF2 addition. The regioselectivity of CF2 addition to Sc3N@C-78 is found to be controlled kinetically.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Fabian Paschke, Tobias Birk, Stanislav M. Avdoshenko, Fupin Liu, Alexey A. Popov, Mikhail Fonin
Summary: Chemically robust single-molecule magnets with high blocking temperatures are essential for molecular spintronic or quantum computing devices. Accessing the magnetic system of a SMM molecule through electronic transport relies on the interaction between magnetic orbitals and metallic electrodes, which can be directly addressed using scanning tunneling microscopy combined with ab initio calculations.
Article
Chemistry, Inorganic & Nuclear
Gayathri B. Gange, Amanda L. Humphries, Mark D. Smith, Dmitry V. Peryshkov
Summary: In this study, we report the reactivity of carboranyl diphosphine with terminal alkynes, resulting in the formation of boron-containing phosphacycles. The reaction combines the activation of electron-deficient alkynes by phosphine groups and the redox behavior of carborane clusters, leading to the formation of a fused product of alkenylphosphonium cycle and reduced carborane cluster.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Samuel Froeschke, Nadia Yasmen, Alexey A. Popov, Sandra Schiemenz, Daniel Wolf, Lars Giebeler, Martin Hantusch, Nico Graessler, Bernd Buechner, Peer Schmidt, Silke Hampel
Summary: This study presents a detailed investigation on the synthesis and nanoplatelet growth of CrBr( x )Cl(3-x ) and CrBr x I3-x solid solutions. It is found that the composition of the solid solution can be controlled by the choice of the starting material. The delaminated CrBr x Cl3-x nanoplatelets can be used to study the property changes of these solid solutions when downscaled.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Willi M. Amberg, Sebastian N. Intorp, Evgenia Dmitrieva, Alexey A. Popov, Frank Rominger, Jan Freudenberg, Uwe H. F. Bunz
Summary: In this study, the synthesis and optoelectronic properties of 16 thiophene-based heterophenoquinones were reported. The compounds were efficiently synthesized using a convergent and modular approach. The optical band gap could be tuned by extending the conjugation through annulation, oxidation, heteroatom variation, or attachment of a donor substituent. The resulting compounds exhibited intense colors covering the entire visible spectrum. Structure-property relationships were identified and their impact on the HOMO and LUMO levels were determined. Moreover, these materials showed reversible color changes upon reduction, making them promising electrochromes for applications such as tintable glass.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Samuel Froeschke, Karl-Georg Schroth, Udo Steiner, Alexey Popov, Sandra Schiemenz, Daniel Wolf, Lars Giebeler, Nico Graessler, Bernd Buechner, Peer Schmidt, Silke Hampel
Summary: In this study, 2D rhodium trihalide solid solutions, RhBr(x)Cl3-x and RhBr(x)I3-x, were synthesized for the first time. Thermodynamic simulations and thermal analysis were used to predict synthesis conditions and investigate suitable chemical vapor transport parameters. The lattice parameters of the synthesized compounds were investigated by powder x-ray diffraction, showing compliance with Vegard's law. The optical band gap of these materials can be tuned by choosing the composition of the solid solution, making them potential candidates for optoelectronic devices.
Article
Chemistry, Inorganic & Nuclear
Mohammad Jahirul Islam, Kyoung Chul Park, Olivia M. M. Manley, Mark D. D. Smith, Thomas M. M. Makris, Dmitry V. V. Peryshkov
Summary: We describe the synthesis and characterization of a nickel(II) complex with a dicarboranyl CNC dianionic pincer ligand, which can activate acetonitrile through C-C bond cleavage. By deprotonating the relatively acidic C-H bond of coordinated acetonitrile with potassium t-butoxide, a C-bound cyanomethylene ligand is formed at the metal center. Unlike most previously characterized Ni(II) cyanoalkyls, this complex can rapidly transform under aerobic conditions at room temperature to form CNC-ligated nickel(II) cyanide, indicating facile cleavage of the C-CN bond. The cyanoalkyl and cyanide complexes were isolated in excellent yields and characterized by NMR spectroscopy and single-crystal X-ray diffraction.
Article
Materials Science, Multidisciplinary
Ryunosuke Sagehashi, Wei Chuang Lee, Fupin Liu, Alexey A. Popov, Matthias Muntwiler, Bernard Delley, Peter Krueger, Thomas Greber
Summary: This study experimentally determined the Dy-N axis by X-ray absorption spectroscopy (XAS) and found that the orientation of DySc2N@C80 molecules on a Pt(111) surface undergoes reversible changes with temperature. The results showed that the endohedral unit is randomly oriented at room temperature but tends to be parallel to the surface at low temperatures.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Lucija Vujevic, Bahar Karadeniz, Nikola Cindro, Andraz Krajnc, Gregor Mali, Matjaz Mazaj, Stanislav M. Avdoshenko, Alexey A. Popov, Dijana Zilic, Krunoslav Uzarevic, Marina Kveder
Summary: We successfully introduced active spin qubits (diluted copper(ii)-porphyrins) into the diamagnetic frameworks PCN-223 and MOF-525 zirconium-MOF polymorph pair through mechanochemical methods. The encapsulation of fullerene during the MOF synthesis led to the formation of the PCN-223 framework with a controllable amount of fullerene. The incorporation of fullerene increased electron spin-lattice and phase-memory relaxation times, T-1 and T-m, by modulating the phonon density of states.
Article
Chemistry, Multidisciplinary
Bryce C. Nussbaum, Amanda L. Humphries, Gayathri B. Gange, Dmitry V. Peryshkov
Summary: Icosahedral closo-dodecaboranes have the ability to accept two electrons, transforming into a dianionic nido-cluster. This transformation can be used for electron storage, bond activation, or altering coordination to metal cations. In this feature article, we present cases demonstrating the redox activity of carborane leading to unique products. We emphasize the impact of exohedral substituents on reactivity and product stability through conjugation with the cluster.
CHEMICAL COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Marco Rosenkranz, Lukas Graf, Bernd Buechner, Martin Knupfer, Alexey A. Popov
Summary: This study presents the first investigation of dibenzopentacene single crystals using photoluminescence spectroscopy. The results show a complex evolution of excitation and the presence of singlet fission in the system.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Sandra Schiemenz, Ryan M. Koenig, Steven Stevenson, Stanislav M. Avdoshenko, Alexey A. Popov
Summary: In this study, comprehensive investigations on the IR and Raman spectra of Fullertubes were conducted to understand the intermediate form between spherical fullerenes and nanotubes in terms of vibrational modes. The results revealed a detailed assignment of vibrational modes in different parts of Fullertubes and provided insights into the origin of fullerene-like and CNT-like vibrations in specific vibrational modes of CNT and C-60-I-h.
Article
Chemistry, Multidisciplinary
Emmanouil Koutsouflakis, Denis Krylov, Nicolas Bachellier, Daria Sostina, Vasilii Dubrovin, Fupin Liu, Lukas Spree, Georgios Velkos, Sebastian Schimmel, Yaofeng Wang, Bernd Buechner, Rasmus Westerstrom, Claudiu Bulbucan, Kyle Kirkpatrick, Matthias Muntwiler, Jan Dreiser, Thomas Greber, Stas M. Avdoshenko, Harry Dorn, Alexey A. Popov
Summary: The realization of stable spin states in surface-supported magnetic molecules is important for their applications in molecular spintronics and quantum information processing. This study investigates the surface magnetism and behavior of a specific magnetic molecule on different metallic substrates. The results suggest that the interaction between the molecule and the substrate can significantly affect its magnetic properties.
Article
Chemistry, Multidisciplinary
Georgios Velkos, Wei Yang, Yang-Rong Yao, Svetlana M. Sudarkova, Fupin Liu, Stanislav M. Avdoshenko, Ning Chen, Alexey A. Popov
Summary: Dy2O@C-2v(5)-C-80 is a unique clusterfullerene with strong antiferromagnetic properties. It exhibits superexchange coupling between dysprosium ions via a mu(2)-O2- bridge, which is the strongest among all {Dy-2} complexes with non-radical bridges.
CHEMICAL COMMUNICATIONS
(2022)
