Article
Chemistry, Inorganic & Nuclear
Mustafa M. Kadhim, Taleeb Zedan Taban, Sallal A. H. Abdullaha, Zainab Sabri Abbas, Safa K. Hachim, Ahmed Mahdi Rheima, Haider Abdulkareem Almashhadani, Abdol Ghaffar Ebadi
Summary: Through studying the absorption, geometrical, photovoltaic, and energetic attributes of TPA and spacer, it is found that TPA-III dye is one of the most promising candidates.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Review
Multidisciplinary Sciences
Dan Li, Jinlong Yang, Longjiu Cheng
Summary: Aromaticity is a crucial concept in chemistry, but there is currently no unified understanding for systems with conjugated sp(2) carbon. In this study, a superatomic-molecule theory is proposed to establish a generalized electron rule for various conjugated hydrocarbons, fullerenes, and 2D periodic materials. The theory considers polycyclic conjugated hydrocarbons and C-60 as superatomic molecules composed of bonded superatoms, leading to local aromaticity. Electron localization in superatomic molecules resembles classical valence bond theory. The proposed theory also predicts two 2D superatomic crystals with significant band gaps, despite the presence of conjugated and delocalized pi electrons. It provides a generalized chemical insight into local aromaticity and can be evaluated using superatomic Lewis structures. The theory serves as a unified language for aromaticity in diverse p-conjugated systems.
NATIONAL SCIENCE REVIEW
(2023)
Article
Chemistry, Multidisciplinary
Yuya Matsumoto, Rina Matsuda, Aya Yoshimura, Akashi Shirahata, Yohji Misaki
Summary: This passage describes the successful synthesis of Dendralene and its analogs, which have both strongly electron-donating 1,3-dithiol-2-ylidenes and electron-accepting dicyanomethylidenes. X-ray structure analysis revealed a nonplanar structure for compound 2b, with half units significantly inclined to each other. Cyclic voltammograms of 2b-4b showed one pair of two-electron oxidation waves and one pair of one-electron reduction waves.
Article
Energy & Fuels
Junxu Liao, Fubiao Weng, Zhangen Huang, Langxian Zeng, Peijin Zheng, Gengbiao Xu, Hongbin Zhao, Yongjun Xu
Summary: In this study, a novel fluorinated conjugated polymer PM7-F was developed as the donor material for polymer solar cells. A crucial intermediate 3-fluoro-2-iodothiophene was utilized to shorten the synthetic route and ensure lower synthetic costs. The effects of fluorine substituent on the pi-bridge unit were systematically investigated. PM7-F exhibited great planarity and a nearly linear backbone due to its strong intramolecular noncovalent conformation locks. The fluorinated polymer PM7-F showed redshifted absorption, a deeper highest occupied molecular orbital level, better crystallinity, enhanced nanoscale morphology, efficient charge transport properties, and reduced recombination behaviors compared to its nonfluorinated counterpart. The PM7-F:ITIC-based PSCs exhibited a remarkable power conversion efficiency of 13.46%.
Article
Multidisciplinary Sciences
Bongkyeom Kim, Juhyung Lee, Ying-Pin Chen, Xue-Qian Wu, Joongoo Kang, Hwakyeung Jeong, Sang-Eun Bae, Jian-Rong Li, Jooyoung Sung, Jinhee Park
Summary: This study reports two naphthalenediimide-based (NDI-based) Ca-MOFs and successfully illustrates the strategic use of in situ prepared cofacial ligand dimers in stabilizing radical ions in metal-organic frameworks.
Article
Chemistry, Physical
Parameswaran Parvathy, Pattiyil Parameswaran
Summary: This study investigates the properties of metal-organic allenes and identifies specific symmetries and coordination structures. Resonance phenomena are observed in the metal-organic allenes, and the nature of the chemical bonds varies with different structures.
Article
Chemistry, Multidisciplinary
Masayoshi Takase, Toranosuke Takata, Kosuke Oki, Shigeki Mori, Hidemitsu Uno
Summary: Research on the application of antiaromatic compounds as molecular materials is an attractive strategy in the development of electronic materials. Stable and definitive antiaromatic compounds have recently been synthesized, isolated, and characterized, challenging the perception of their instability. This study focuses on introducing various substituents into a stable antiaromatic compound and investigating their effects on optical, redox, and geometrical properties. The findings provide a new design guideline for molecular materials by controlling electronic properties through substitutions in antiaromatic compounds.
Article
Chemistry, Multidisciplinary
Yiwei Zheng, Haoqing Ji, Jie Liu, Zhenkang Wang, Jinqiu Zhou, Tao Qian, Chenglin Yan
Summary: The key to achieving high energy density in organic energy storage systems lies in developing high-voltage organic cathodes. In this study, a novel dibromotetraoxapentacene (DBTOP) redox center is proposed to surpass the redox potential limit of organic electrode materials (OEMs), achieving ultrahigh discharge plateaus of approximately 4.4 V (vs Li+/Li). The low occupied molecular orbital level of the molecule, achieved by diluting the electron density of dioxin, and the strong pi-pi interactions among the DBTOP molecules contribute to its superior electrochemical performance.
Article
Biochemistry & Molecular Biology
Erin D. Speetzen, Chideraa I. Nwachukwu, Nathan P. Bowling, Eric Bosch
Summary: This study expands on previous research and combines the concepts of ditopic halogen bonding and π-stacking in cocrystallization. The experiments demonstrate the complementary interaction between electron donor-acceptor pairs through halogen bonding and π-complexation, with computations confirming the strength of π-stacking over halogen bonding and the cooperative effect between the two.
Article
Chemistry, Physical
Fanyu Meng, Juan Wang, Minghui Chen, Zhenguang Wang, Guoyi Bai, Xingwang Lan
Summary: Photocatalytic reduction of CO2 into CH4 is an appealing approach to alleviate the energy and environmental crisis. In this study, the authors designed and synthesized redox-active conjugated microporous polymers for metal-free CO2 reduction. The optimized polymer demonstrated higher CH4 production rate and selectivity compared to previous photocatalysts. The extended p-conjugated system and the N-site of the thiazole unit were found to be crucial for enhancing the activity and selectivity of CO2 photoreduction.
Article
Chemistry, Multidisciplinary
Brandon L. Frenette, Nadine Arsenault, Sarah L. Walker, Andreas Decken, C. Adam Dyker
Summary: This study describes the optimized synthetic procedures for pyridinium ions featuring iminophosphorano pi-donor substituents, which exhibit exceptionally low redox potentials and are currently the most reducing neutral organic electron donors known. Preliminary reductions involving these compounds show enhanced capability due to their low redox potentials, such as the thermally activated reduction of an aryl chloride, although purification challenges are often encountered.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Qing Zhong, Huiyang Dong, Yi Liu, Mei Zhu
Summary: A series of new lanthanide-nitronyl nitroxide radical complexes were obtained by coordinating a chemical ligand with lanthanide ions. One of the complexes showed high sensitivity and selectivity in detecting Fe3+ cations and Cr2O72- anions.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Taeyeon Kim, Yuanning Feng, James P. O'Connor, J. Fraser Stoddart, Ryan M. Young, Michael R. Wasielewski
Summary: Designing and controlling charge transfer pathways in organic semiconductors are crucial for solar energy applications. This study investigates the photoinduced charge transfer and relaxation dynamics in host-guest complexes, and demonstrates that the charge transfer pathway can be controlled by subtle chemical modifications of the acceptor host.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Chemical
Chengna Dai, Min Chen, Wenbo Mu, Bo Peng, Gangqiang Yu, Ning Liu, Ruinian Xu, Ning Wang, Biaohua Chen
Summary: This study proposes and systematically investigates the strategy of intensifying toluene absorption with pi-electron donor-based deep eutectic solvents (DESs). Experimental results demonstrate that TEBAC + PhOH (1:3) exhibits the highest absorption capacity among all the DESs studied. The microscopic mechanism of toluene absorption is explored through spectroscopy and quantum chemical calculations. This work provides a theoretical guideline for developing task-specific DESs for efficient toluene absorption.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Spectroscopy
E. Anu Ranjani, K. Sangeetha, D. Joseph Daniel, T. Karthick
Summary: This study reports the photophysical properties of 4-methoxybenzylammonium chloride, including its photoluminescence, temperature and solvent-dependent behaviors, and the effects of solution concentration. Through systematic investigation of the growth, structure characterization, and optical properties of its single crystals, the photophysical phenomena and the influences of solvents on 4-MBACl are revealed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Jovana V. Milic, Thomas Schneeberger, Michal Zalibera, Karolina Z. Milowska, Quy K. Ong, Nils Trapp, Laurent Ruhlmann, Corinne Boudon, Carlo Thilgen, Francois Diederich
HELVETICA CHIMICA ACTA
(2019)
Article
Multidisciplinary Sciences
Fupin Liu, Georgios Velkos, Denis S. Krylov, Lukas Spree, Michal Zalibera, Rajyavardhan Ray, Nataliya A. Samoylova, Chia-Hsiang Chen, Marco Rosenkranz, Sandra Schiemenz, Frank Ziegs, Konstantin Nenkov, Aram Kostanyan, Thomas Greber, Anja U. B. Wolter, Manuel Richter, Bernd Buechner, Stanislav M. Avdoshenko, Alexey A. Popov
NATURE COMMUNICATIONS
(2019)
Article
Chemistry, Organic
Branislav Pavilek, Jozef Kozisek, Michal Zalibera, Karol Luspai, Zuzana Cibulkova, Julia Koziskova, Daniel Vegh
TETRAHEDRON LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Victor Garcia-Lopez, Michal Zalibera, Nils Trapp, Martin Kuss-Petermann, Oliver S. Wenger, Francois Diederich
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Multidisciplinary Sciences
Liqun Kang, Bolun Wang, Qiming Bing, Michal Zalibera, Robert Buechel, Ruoyu Xu, Qiming Wang, Yiyun Liu, Diego Gianolio, Chiu C. Tang, Emma K. Gibson, Mohsen Danaie, Christopher Allen, Ke Wu, Sushila Marlow, Ling-dong Sun, Qian He, Shaoliang Guan, Anton Savitsky, Juan J. Velasco-Velez, June Callison, Christopher W. M. Kay, Sotiris E. Pratsinis, Wolfgang Lubitz, Jing-yao Liu, Feng Ryan Wang
NATURE COMMUNICATIONS
(2020)
Article
Chemistry, Multidisciplinary
Ji-Youn Seo, Seckin Akin, Michal Zalibera, Marco A. Ruiz Preciado, Hui-Seon Kim, Shaik M. Zakeeruddin, Jovana Millc, Michael Graetzel
Summary: This study analyzed the effect of different metal cations on doping spiro-OMeTAD in hybrid perovskite solar cells, revealing the superior performance of Zn(TFSI)(2) salts compared to others. This provides new design principles for dopant engineering in HTMs for hybrid perovskite photovoltaics.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Biochemistry & Molecular Biology
Barbora Venosova, Ingrid Jelemenska, Jozef Kozisek, Peter Rapta, Michal Zalibera, Michal Novotny, Vladimir B. Arion, Lukas Bucinsky
Summary: Two 15-membered octaazamacrocyclic nickel(II) complexes were investigated by theoretical methods to elucidate their affinity towards binding and reducing CO2. It was found that in the [NiLH] complex, the central atom is reduced to Ni-0 and/or Ni-I, enabling it to bind CO2 via a single sigma bond. Additionally, the two-electron reduced (3)[NiL](2-) species also shows an affinity towards CO2.
Article
Chemistry, Inorganic & Nuclear
Iryna Stepanenko, Pavlo Mizetskyi, Ewelina Orlowska, Lukas Bucinsky, Michal Zalibera, Barbora Venosova, Martin Clemancey, Genevieve Blondin, Peter Rapta, Ghenadie Novitchi, Wolfgang Schrader, Dominik Schaniel, Yu-Sheng Chen, Martin Lutz, Jozef Kozisek, Joshua Telser, Vladimir B. Arion
Summary: This study focuses on the synthesis and characterization of multimetal cluster complexes containing the ruthenium nitrosyl moiety {RuNO}(6), investigating their magnetic properties and electronic structures. The complexes exhibit antiferromagnetic interactions and are capable of releasing nitric oxide in the solid state. Various analytical techniques were used to study their properties and behavior.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Vlasta Brezova, Zuzana Barbierikova, Michal Zalibera, Karol Luspai, Andrea Tholtova, Dana Dvoranova
Summary: In this study, cyclic nitrone spin trap 5,5-dimethyl-1-pyrroline N-oxide (DMPO) and its derivatives were used to investigate the mechanism of paramagnetic intermediate generation in a photocatalytic system. The EPR spectra of β-fluorine spin-adducts of DMPO analogs were reported for the first time.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Roman Micova, Cyril Rajnak, Jan Titis, Erika Samolova, Michal Zalibera, Alina Bienko, Roman Boca
Summary: Two hexacoordinate Mn(ii) complexes with a chelating residue of hexafluoroacetylacetone and (Cl-substituted) 4-benzylpyridine exhibit typical DC magnetic properties of S = 5/2 spin systems: g similar to 2, small D value. AC susceptibility studies confirm the presence of field-induced slow magnetic relaxation, with no involvement of over-barrier Orbach relaxation process. Both systems have two or three slow relaxation channels.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jeppe Granhoj, Michal Zalibera, Michal Malcek, Viktor Bliksted Roug Pedersen, Andreas Erbs Hillers-Bendtsen, Kurt V. Mikkelsen, Peter Rapta, Mogens Brondsted Nielsen
Summary: By reversibly oxidizing one-dimensional polycyclic aromatic hydrocarbons (PAHs), researchers investigated whether the resulting structures possess a quinoidal or aromatic diradical character. The experimental results were supported by computational calculations, revealing unique optical properties for each charge state.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Romana Micova, Cyril Rajnak, Jan Titis, Jan Moncol, Lubor Dlhan, Michal Zalibera, Roman Boca
Summary: Two novel 1D chains based on heptacoordinated Mn(II) ions bridged by variously derived benzoate ligands were synthesized. The unusual structures of these compounds were confirmed by single-crystal X-ray diffraction. Both compounds exhibit paramagnetic behavior with antiferromagnetic exchange interaction.
NEW JOURNAL OF CHEMISTRY
(2022)
Review
Chemistry, Inorganic & Nuclear
Iryna Stepanenko, Michal Zalibera, Dominik Schaniel, Joshua Telser, Vladimir B. Arion
Summary: The synthesis of new types of ruthenium nitrosyl complexes has led to significant developments in generating NO for various applications. The light-induced Ru-NO bond dissociation can be detected spectroscopically and analyzed computationally, which may have implications for potential applications in solid-state photoisomerization processes. This article provides an overview of the major advancements in synthesizing ruthenium nitrosyl complexes, their photoinduced linkage isomerization processes, their release of NO in both solid state and solution, and their potential use as anticancer drugs.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Anatolie Dobrov, Denisa Darvasiova, Michal Zalibera, Lukas Bucinsky, Ingrid Jelemenska, Peter Rapta, Sergiu Shova, Dan G. Dumitrescu, Marta A. Andrade, Luisa M. D. R. S. Martins, Armando J. L. Pombeiro, Vladimir B. Arion
Summary: Experimental evidence confirmed the isomeric structures of dinickel(II) complexes and explored their isomerization kinetics in solution, as well as studying their application as catalysts for the oxidation of cyclohexane.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Michal Zalibera, Frank Ziegs, Sandra Schiemenz, Vasilii Dubrovin, Wolfgang Lubitz, Anton Savitsky, Shihu H. M. Deng, Xue-Bin Wang, Stanislav M. Avdoshenko, Alexey A. Popov
Summary: The study revealed the unconventional photo-switching mechanism in metallofullerenes, showing the dynamic variation and spin properties of the endohedral cluster in the excited state through experiments and theoretical modeling, with potential applications.
