Article
Biochemistry & Molecular Biology
Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, Yury Minenkov, Yuriy A. Zhabanov
Summary: The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states were determined. The ground and low-lying, high-spin electronic states correspond to planar structures of FeP and FeTBP with D-4h symmetry. The UV-Vis spectra of FeP and FeTBP show intense absorption bands in the Soret near-UV region.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Sawako Yokota, Yuna Suzuki, Sachiko Yanagisawa, Takashi Ogura, Shunsuke Nozawa, Masahiko Hada, Hiroshi Fujii
Summary: This study successfully prepared and characterized bis-hypochlorite adducts of iron(III) porphyrin complexes, demonstrating that as the electron-donor effect of the ligands becomes stronger, the hypochlorite complex becomes more unstable and reactive. Additionally, spectroscopic studies and density functional theory calculations provided insights into the weakening Fe-OCl and O-Cl bonds in the iron-bound hypochlorite complex, leading to increased reactivity.
Article
Chemistry, Inorganic & Nuclear
Rakesh Mazumdar, Shankhadeep Saha, Bapan Samanta, Biplab Mondal
Summary: The research shows that the nitrosyl complexes of Mn(II)-porphyrinate can release HNO or act as nitroxyl (NO-) donors under specific conditions. This release is achieved by the polarization of the NO group induced by HBF4 and the interaction of the metal ion with BF4-.
INORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Ryota Suzuki, Nobuhiko Iki
Summary: Capillary electrophoresis was used to estimate the solvolytic dissociation rate of deferasirox metal complexes. The dissociation rate of the iron complex was higher compared to other complexes, highlighting the importance of maintaining a high concentration of deferasirox to prevent its dissociation during iron overload treatment.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Article
Chemistry, Physical
Yang Zhou, Marco Califano
Summary: One of the most challenging aspects of semiconductor nanotechnology is the presence of efficient nonradiative decay pathways, known as Auger processes, hindering population inversion and gain in nanocrystals. A comprehensive theoretical characterization of CdTe tetrapods showed that decoupling between radiative and Auger processes can be achieved through shape engineering in these nanostructures, suppressing Auger processes without affecting radiative recombination efficiency.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Environmental
Yu-Gyeong Kang, Sukhwa Hong, Hakwon Yoon, In-Gyu Song, Kangwoo Cho, Yoon-Seok Chang
Summary: The study showed that the mechanical combination of Na2S2O8 and micro-sized ZVI through ball milling to form the PSZVIbm composite resulted in higher efficiency in nitrobenzene removal. PSZVIbm demonstrated a higher efficiency in nitrobenzene removal when not affected by groundwater matrix. However, for phenol removal, ZVIbm/PS was more effective than PSZVIbm.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Azar Ostovan, Nick Papior, S. Shahab Naghavi
Summary: This study investigated the spin-conductance properties of metalloporphyrins and identified three categories of SMMs with different behavior. Among them, type II molecular systems stood out with unique characteristics, showing potential for low-power consumption spintronic devices.
Article
Chemistry, Multidisciplinary
Leland B. Gee, Jinkyu Lim, Thomas Kroll, Dimosthenis Sokaras, Roberto Alonso-Mori, Chien-Ming Lee
Summary: We utilized hard X-ray spectroscopic methods to identify the structural features and reaction mechanisms of two photolabile {FeNO}(6) complexes, providing a foundation for future research.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Applied
Jing Yang, Wen Ting Wang, Zheng Dou Shi, Rui Yang, Xia Li Liao, Bo Yang, Chuan Zhu Gao
Summary: By altering the reaction ratio of precursor Ir-2(ppy)(4)Cl-2 and bridging ligand of 4,4-bipyridine (bpy), a series of phosphorescent cyclometalated iridium(III) complexes of mono-, di-, and tetranuclear have been successfully obtained and characterized for the first time. The dissociation of bpy ligand can be accelerated by light irradiation or placing these complexes in glutathione (GSH) abundant aqueous solution, bpy releasing rate follows the order Ir1 > Ir2 > Ir3 > Ir4, and with an addition of histidine, a significant blue shift from orange to green phosphorescence was observed. Furthermore, the cellular dissociation of bpy can be monitored by an orange-to-green phosphorescent blue shift, and the translocation of Ir complexes from cytoplasm to nucleus can be observed within 4 h in living cells through confocal imaging. Additionally, the changes of cellular phosphorescence intensity recorded by flow cytometry reflect different speed of bpy release in human normal and cancer cells. Moreover, the iridium complexes exert significant anticancer effect in the dark with low photocytotoxicity, inducing reactive oxygen species generation, mitochondrial membrane potential depletion, and interacting with biomolecules, ultimately leading to late apoptosis of Hela cell.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Geochemistry & Geophysics
Zhuang Guo, Yang Li, Hongyi Chen, Mingming Zhang, Yanxue Wu, Bo Hui, Shen Liu, Ian M. Coulson, Shijie Li, Xiongyao Li, Jianzhong Liu, Ziyuan Ouyang
Summary: Pure metallic iron particles were identified in a basaltic eucrite meteorite, likely formed through a dissociation reaction of ferrous iron in pyroxene. The high temperatures required for their formation suggest an impact event during peak thermal metamorphism on Vesta, affecting its redox environment.
JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
(2021)
Article
Chemistry, Multidisciplinary
Gwendolyn A. Bailey, Joshua A. Buss, Paul H. Oyala, Theodor Agapie
Summary: The study reports the synthesis of the first terminal, open-shell carbide complex, along with a series of related open-shell carbyne complexes. By experimental and computational analysis, the electronic structure and reactivity of these complexes are revealed, demonstrating their potential significance in chemical reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Multidisciplinary
Ling Liu, Yingqi Tian, Xuanye Yang, Chungen Liu
Summary: Characterizing the free energy landscape of water ionization is a challenging task. This study employs nanosecond timescale metadynamics simulations with classical nuclei enhanced by atomic neural network potentials to obtain convergent free energy surfaces. The results show good reproduction of the equilibrium constant and ionization rate constant. The character of the transition state reveals a concerted but asynchronous mechanism for the triple-proton transfer process. The conditional ensemble average analyses establish the presence of a dual-presolvation mechanism, which promotes water dissociation through local electric field fluctuations.
PHYSICAL REVIEW LETTERS
(2023)
Review
Chemistry, Inorganic & Nuclear
Maria Oszajca, Gabriela Drabik, Mariusz Radon, Alicja Franke, Rudi van Eldik, Grazyna Stochel
Summary: In this study, the reactivity of metal-hydroxo bond and metal-aqua bond in ligand substitution were compared in the context of nitric oxide binding to a heme-protein model. The findings challenge the conventional paradigm and suggest that the different acid-base forms of the model play a key role in the reactivity towards NO. Quantum-chemical calculations support the proposed mechanism and demonstrate the feasibility of the tautomeric equilibrium in the system.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Leonid A. Kaledin, Alexey L. Kaledin, Michael C. Heaven
Summary: Ligand field theory calculations were performed on actinide monoxides and their ions, using parameters obtained from experimental data to predict dissociation energies and ionization energies based on correlations with atomic and ionic energetics.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Ranjana Gupta, Xiao-Xi Li, Youngseob Lee, Mi Sook Seo, Yong-Min Lee, Sachiko Yanagisawa, Minoru Kubo, Ritimukta Sarangi, Kyung-Bin Cho, Shunichi Fukuzumi, Wonwoo Nam
Summary: In this study, heme compound II models with electron-deficient and -rich porphyrins were synthesized and investigated for their activity in chemoselectivity and disproportionation reactions using cyclohexene as a probe. The results showed that different compound II models exhibited different chemoselectivity towards the oxidation of cyclohexene, which may be attributed to the disproportionation process and the formation of active oxidants.