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2. Chloride‐ and Hydrosulfide‐Bound 2Fe Complexes as Models of the Oxygen‐Stable State of [FeFe] Hydrogenase.

Author

Liu, Yu‐Chiao, Chu, Kai‐Ti, Wang, Hong‐Ru, Lee, Gene‐Hsiang, Tseng, Mei‐Chun, Wang, Cheng‐Hsin, Horng, Yih‐Chern, and Chiang, Ming‐Hsi

Subjects
*SYNTHETIC enzymes, *HYDROGEN oxidation, *HYDROGENASE, *BRIDGE bearings, *CATALYSTS
Abstract

[FeFe] hydrogenases demonstrate remarkable catalytic efficiency in hydrogen evolution and oxidation processes. However, susceptibility of these enzymes to oxygen‐induced degradation impedes their practical deployment in hydrogen‐production devices and fuel cells. Recent investigations into the oxygen‐stable (Hinact) state of the H‐cluster revealed its inherent capacity to resist oxygen degradation. Herein, we present findings on Cl‐ and SH‐bound [2Fe‐2S] complexes, bearing relevance to the oxygen‐stable state within a biological context. A characteristic attribute of these complexes is the terminal Cl−/SH− ligation to the iron center bearing the CO bridge. Structural analysis of the t‐Cl demonstrates a striking resemblance to the Hinact state of DdHydAB and CbA5H. The t‐Cl/t‐SH exhibit reversible oxidation, with both redox species, electronically, being the first biomimetic analogs to the Htrans and Hinact states. These complexes exhibit notable resistance against oxygen‐induced decomposition, supporting the potential oxygen‐resistant nature of the Htrans and Hinact states. The swift reductive release of the Cl‐/SH‐group demonstrates its labile and kinetically controlled binding. The findings garnered from these investigations offer valuable insights into properties of the enzymatic O2‐stable state, and key factors governing deactivation and reactivation conversion. This work contributes to the advancement of bio‐inspired molecular catalysts and the integration of enzymes and artificial catalysts into H2‐evolution devices and fuel‐cell applications. [ABSTRACT FROM AUTHOR]

Published
2024
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3. Structural characterization of iron azadiethylthiolate complexes: Insights from NMR, crystallography, and ion mobility‐mass spectroscopy.

Author

Liu, Yu‐Chiao, Ho, Yi‐Chi, Lee, Gene‐Hsiang, Chiang, Ming‐Hsi, and Tseng, Mei‐Chun

Subjects
*CHEMICAL formulas, *METHYLENE group, *MASS measurement, *HYDROGENASE, *ISOMERS
Abstract

Fe3(CO)12 reacted with azadiethylthiols afforded [Fe2(μ‐S(CH2)2NR(CH2)2S)(CO)6]2 (R = nPr, 1A; iPr, 2A). Structure analysis revealed that 1A features the anti‐(a,e,a,e) configuration, while its iso‐propyl 2A adopts the syn‐(a,e,a,e) arrangement. NMR measurements at room temperature confirmed this structure, showing distinct signals for 2 NCH2 and 2 SCH2 methylene groups. Acid treatment of 1–2 yielded N‐protonated species (1A–H, 2A–H), maintaining the anti‐(a,e,a,e) configuration. Isolation of 1B–H revealed both the syn‐(a,e,e,a) and anti‐(a,e,e,a) configuration by X‐ray single‐crystallography. Protonation of 1A–H induced downfield shifts in methylene proton signals, with NH hydrogen recorded at 6.96 ppm. Furthermore, 1B–H displays similar NMR behavior, indicating the coexistence of two isomeric molecules of 1B–H, syn‐(a,e,e,a) and anti‐(a,e,e,a), which is consistent with the crystallographic results. Moreover, ion mobility‐mass spectrometry (IM‐MS) is harnessed for the swift identification and differentiation of these isomeric complexes in solution. By leveraging accurate mass measurements and MS/MS analyses, the molecular formula and constituents are validated. The sample mobility enables straightforward characterization of 1A, 1B, and 2A in relation to their stereo‐ and regio‐configurations, obviating the need for extensive time or sample quantities. Integration of findings from X‐ray crystallography, NMR, and IM‐MS furnishes precise and comprehensive structural insights into the coordination complexes. [ABSTRACT FROM AUTHOR]

Published
2024
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10. Inside Back Cover: Chloride‐ and Hydrosulfide‐Bound 2Fe Complexes as Models of the Oxygen‐Stable State of [FeFe] Hydrogenase (Angew. Chem. Int. Ed. 33/2024).

Author

Liu, Yu‐Chiao, Chu, Kai‐Ti, Wang, Hong‐Ru, Lee, Gene‐Hsiang, Tseng, Mei‐Chun, Wang, Cheng‐Hsin, Horng, Yih‐Chern, and Chiang, Ming‐Hsi

Subjects
*HYDROGENASE
Abstract

The oxygen‐stable state of the [Fe,Fe] hydrogenase H‐cluster is modeled. Insights into properties of the enzymatic oxygen‐stable state, and key factors governing deactivation and reactivation mechanism are elucidated. For details see the Research Article (e202408142) by Yih‐Chern Horng, Ming‐Hsi Chiang et al...By Yu‐Chiao Liu; Kai‐Ti Chu; Hong‐Ru Wang; Gene‐Hsiang Lee; Mei‐Chun Tseng; Cheng‐Hsin Wang; Yih‐Chern Horng and Ming‐Hsi ChiangReported by Author; Author; Author; Author; Author; Author; Author; Author [Extracted from the article]

Published
2024
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11. Innenrücktitelbild: Chloride‐ and Hydrosulfide‐Bound 2Fe Complexes as Models of the Oxygen‐Stable State of [FeFe] Hydrogenase (Angew. Chem. 33/2024).

Author

Liu, Yu‐Chiao, Chu, Kai‐Ti, Wang, Hong‐Ru, Lee, Gene‐Hsiang, Tseng, Mei‐Chun, Wang, Cheng‐Hsin, Horng, Yih‐Chern, and Chiang, Ming‐Hsi

Subjects
*HYDROGENASE
Abstract

The oxygen‐stable state of the [Fe,Fe] hydrogenase H‐cluster is modeled. Insights into properties of the enzymatic oxygen‐stable state, and key factors governing deactivation and reactivation mechanism are elucidated. For details see the Research Article (e202408142) by Yih‐Chern Horng, Ming‐Hsi Chiang et al...By Yu‐Chiao Liu; Kai‐Ti Chu; Hong‐Ru Wang; Gene‐Hsiang Lee; Mei‐Chun Tseng; Cheng‐Hsin Wang; Yih‐Chern Horng and Ming‐Hsi ChiangReported by Author; Author; Author; Author; Author; Author; Author; Author [Extracted from the article]

Published
2024
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16. Metal replacement in the syntheses of MAMBMC heterometallic metal‐string complexes: MPdM'(dpa)4Cl2.

Author

Cheng, Ming‐Chuan, Lee, Gene‐Hsiang, Lin, Tien‐Sung, Liu, Yu‐Chiao, Chiang, Ming‐Hsi, Chen, Chun‐hsien, and Peng, Shie‐Ming

Subjects
SUBSTITUTION reactions, METALS, FERROMAGNETISM
Abstract

Demonstrated herein is a synthetic strategy for MAMBMC‐type heteronuclear metal‐string complexes (HMSC) in which the terminal metals can be tailored via a displacement reaction based on the relative coordination strength. The stability ruler Ni > Co > (Fe; Mn) > Cd > Cu is derived in this study. Accordingly, MPdM'(dpa)4Cl2 (M ≠ M') can be obtained by the reaction of M' ion with MPdM(dpa)4Cl2 if the relative stability is M' > M. Six MAMBMC‐type HMSCs (2–7) with Pd at the central position are successfully synthesized. Unprecedented properties of metal strings, such as the structures, electrochemistry, and magnetism, are found. The static repulsion between terminal metals can dominate the metal–palladium distances. A shorter distance of Pd–M' at the opposite site can lengthen the Pd–M distance. The redox potentials of metal cores are influenced by this remote static repulsion. Besides, the nature of Cu with a weak spin‐exchange communication can induce the ferromagnetic coupling mediated by the central Pd in CuPdCo and CuPdNi HMSCs, and these are the first examples of ferromagnetism mediated by the central Pd metal among metal strings. [ABSTRACT FROM AUTHOR]

Published
2022
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18. Demethylation of an artificial hydrogenase agent for prolonged CO release and enhanced anti-tau aggregation activity.

Author

Wu, Yun-Chin, Liu, Yu-Chiao, Tsai, Shu-Wei, Chu, Kai-Ti, Chen, Hsin-Jou, Wu, Cheng-Yun, Hsu, Yu-Yi, Hsieh, Chang-Chih, Liu, Wang-Jing, Kong, Kien Voon, and Chiang, Ming-Hsi

Subjects
*HYDROGENASE, *DEMETHYLATION, *TAU proteins, *NEURONS, *CARBON monoxide, *CYTOCOMPATIBILITY
Abstract

Carbon monoxide (CO) plays an important role in signaling in cells, making its use as a therapeutic tool highly intriguing. Reduced burst emissions are important to avoid the cytotoxicity and tissue damage caused by CO. Here, we developed a stable diiron carbonyl [FeFe] hydrogenase agent that enables prolonged CO release activity (half-life of over 9 h) in cells. The integrated analysis allowed the identification of the key intermediate sites and CO accumulations with subcellular resolution. We observed that the [FeFe]A complex was enriched in neurons with S-methyl bond rupture. Furthermore, the [FeFe]A complex efficiently reduced the aggregation of tau proteins (49.3% reduction) and showed superior biocompatibility in nerve cells (∼ 95% survival). [ABSTRACT FROM AUTHOR]

Published
2022
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19. Vibrational characterization of a diiron bridging hydride complex – a model for hydrogen catalysis

Author

Gee, Leland B., Pelmenschikov, Vladimir, Wang, Hongxin, Mishra, Nakul, Liu, Yu-Chiao, Yoda, Yoshitaka, Tamasaku, Kenji, Chiang, Ming-Hsi, and Cramer, Stephen P.

Subjects
DDC::500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften, diiron complex, ddc:540, hydride complex, hydrogen catalysis
Abstract

A diiron complex containing a bridging hydride and a protonated terminal thiolate of the form [(μ,κ2-bdtH)(μ-PPh2)(μ-H)Fe2(CO)5]+ has been investigated through 57Fe nuclear resonance vibrational spectroscopy (NRVS) and interpreted using density functional theory (DFT) calculations. We report the Fe–μH–Fe wagging mode, and indications for Fe–μD stretching vibrations in the D-isotopologue, observed by 57Fe-NRVS. Our combined approach demonstrates an asymmetric sharing of the hydride between the two iron sites that yields two nondegenerate Fe–μH/D stretching vibrations. The studied complex provides an important model relevant to biological hydrogen catalysis intermediates. The complex mimics proposals for the binuclear metal sites in [FeFe] and [NiFe] hydrogenases. It is also an appealing prototype for the ‘Janus intermediate’ of nitrogenase, which has been proposed to contain two bridging Fe–H–Fe hydrides and two protonated sulfurs at the FeMo-cofactor. The significance of observing indirect effects of the bridging hydride, as well as obstacles in its direct observation, is discussed in the context of biological hydrogen intermediates.

Published
2020

20. Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster† †Electronic supplementary information (ESI) available. CCDC 1501795, 1815418, 1815419, 1815421–1815424. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8sc01508b

Author

Chakrahari, Kiran Kumarvarma, Silalahi, Rhone P. Brocha, Liao, Jian-Hong, Kahlal, Samia, Liu, Yu-Chiao, Lee, Jyh-Fu, Chiang, Ming-Hsi, Saillard, Jean-Yves, and Liu, C. W.

Subjects
Chemistry
Abstract

Cuboctahedral copper clusters containing a twelve-coordinated main group element (Cl, Br, S) at the center have been synthesized and characterized., We have synthesized and structurally characterized a series of centred cuboctahedral copper clusters, namely [Cu13{S2CNR2}6{C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CR′}4](PF6), 1a–d (where a: R = nBu, R′ = CO2Me; b: R = nBu, R′ = CO2Et; c: R = iPr, R′ = CO2Et; d: R = nPr, R′ = 3,5-(CF3)2C6H3); [Cu12(μ12-S){S2CNR2}6{C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CR′}4], 2a–c; [Cu12(μ12-Cl){S2CNR2}6{C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CR′}4](PF6), 3a–e (where e: R = nBu, R′ = Ph); [Cu12(μ12-Br){S2CNnBu2}6{C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CPh}4](PF6), 4e; and [Cu12(μ12-Cl)(μ3-Cl){S2CNnBu2}6{C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CCO2Me}3]+5a. Cluster 1a is the first structurally characterized copper cluster having a Cu13 centered cuboctahedral arrangement, a miniature of the bulk copper fcc structure. Furthermore, the partial Cu(0) character in the 2-electron superatoms 1 was confirmed by XANES. Inverse coordination clusters 2–5 are the first examples of copper clusters containing main group elements (Cl, Br, S) with a hyper-coordination number, twelve. A combined theoretical and experimental study was performed, which shows that the central copper (formally Cu1–) in nanoclusters 1 can be replaced by chalcogen/halogen atoms, resulting in the formation of clusters 2–5 which show enhanced luminescence properties and increase in the ionic component of the host–guest interaction as Br ≈ Cl > S > Cu, which is consistent with the Cu–X Wiberg indices. The new compounds have been characterized by ESI-MS, 1H, 13C NMR, IR, UV-visible, emission spectroscopy, and the structures 2a–b, 3d–e, 4e and 5a were established by X-ray diffraction analysis.

Published
2018

25. Metal replacement in the syntheses of MAMBMCheterometallic metal‐string complexes: MPdM'(dpa)4Cl2

Author

Cheng, Ming‐Chuan, Lee, Gene‐Hsiang, Lin, Tien‐Sung, Liu, Yu‐Chiao, Chiang, Ming‐Hsi, Chen, Chun‐hsien, and Peng, Shie‐Ming

Abstract

Demonstrated herein is a synthetic strategy for MAMBMC‐type heteronuclear metal‐string complexes (HMSC) in which the terminal metals can be tailored via a displacement reaction based on the relative coordination strength. The stability ruler Ni > Co > (Fe; Mn) > Cd > Cu is derived in this study. Accordingly, MPdM'(dpa)4Cl2(M ≠ M') can be obtained by the reaction of M' ion with MPdM(dpa)4Cl2if the relative stability is M' > M. Six MAMBMC‐type HMSCs (2–7) with Pd at the central position are successfully synthesized. Unprecedented properties of metal strings, such as the structures, electrochemistry, and magnetism, are found. The static repulsion between terminal metals can dominate the metal–palladium distances. A shorter distance of Pd–M' at the opposite site can lengthen the Pd–M distance. The redox potentials of metal cores are influenced by this remote static repulsion. Besides, the nature of Cu with a weak spin‐exchange communication can induce the ferromagnetic coupling mediated by the central Pd in CuPdCo and CuPdNi HMSCs, and these are the first examples of ferromagnetism mediated by the central Pd metal among metal strings. There are only two MAMBMC‐type heteronuclear metal‐string complexes (HMSCs) reported prior to this study. Herein, the metal replacement method is introduced to synthesize MPdM'(dpa)4Cl2(M ≠ M') with terminal metals of Co, Ni, Cu, and Cd. The stability ruler for the replacement of terminal metals in HMSCs is established. The structures, magnetism, and electrochemistry of six new MAMBMCcomplexes are thoroughly investigated.

Published
2022
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38. A new series of heteronuclear metal strings, MRhRh(dpa)4Cl2 and MRhRhM(dpa)4X2, from the reactions of Rh2(dpa)4 with metal ions of group 7 to group 12.

Author

Cheng, Ming-Chuan, Lee, Gene-Hsiang, Lin, Tien-Sung, Liu, Yu-Chiao, Chiang, Ming-Hsi, and Peng, Shie-Ming

Subjects
MANGANESE group, METAL ions, METAL-metal bonds, COPPER chlorides, METAL bonding, MAGNETIC structure, PRECIOUS metals
Abstract

We report the syntheses, structures, magnetic and electrochemical properties of MRhRh metal cores helically wrapped by four dpa− (2,2′-dipyridylamide) ligands. We successfully synthesized the precursor Rh2(dpa)4 (1) in high yield and characterized its structure including its oxidized form (1+) which facilitated the syntheses of this series of metal springs. By the reactions of (1) and the metal ions of group 7 to group 12 (M = Mn(2), Fe(3), Co(4), Ni(5), Cu(6), Pd(8), Pt(9), Ru(10), Ir(11) and Rh(12)), ten MRh2(dpa)4Cl2 complexes were successfully isolated. Note that Cd(7) can only be obtained by the one-pot method. The yield of Rh3(dpa)4Cl2 (12) is also improved by this stepwise method. The oxidized complexes [MRh2(dpa)4Cl2](PF6) (M: Ni(5+), Ru(10+), Ir(11+)) are also synthesized for the studies of electronic structures and magnetic properties. The X-ray diffraction technique is applied to characterize all of their structures. The results of these structural, magnetic, and electrochemical studies provide us with in-depth knowledge and comprehensive insight into metal–metal bonds and interactions for this new series of metal strings. In particular, four metal–metal bonds with short distances are found: Pd–Rh (2.372(13) Å), Pt–Rh (2.385(7) Å), Ru–Rh (2.33(3) Å), and Ir–Rh (2.373(5) Å). The remaining ones show no evidence of covalent metal bonds judging from their metal–metal distances, magnetic behaviour, and redox couples in electrochemical analysis. Besides, two unique tetranuclear MRhRhM(dpa)4X2 (M: Cu+(13) and Ag+(14)) complexes with a Rh2(dpa)4 framework are developed. Four metals are aligned linearly. This coordination mode of metal strings provides a unique synthetic route for constructing longer metal chains from a smaller number of dentate ligands. [ABSTRACT FROM AUTHOR]

Published
2021
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39. [Cu13S2CNnBu26(acetylide)4]+: A Two-Electron Superatom

Author

Chakrahari, Kiran, Liao, Jian-Hong, Kahlal, Samia, Liu, Yu-Chiao, Chiang, Ming-Hsi, Saillard, Jean-Yves, Liu, C.W., National Dong Hwa University (NDHU), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Academica Sinica, This work was supported by the Ministry of Science and Technology in Taiwan (MOST 103-2113-M-259-003). The GENCI-CINES and GENCI-IDRISS French national computer centers are acknowledged for computational resources (grant x2016-087367)., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
centered cuboctahedra, copper, nanoclusters, [CHIM]Chemical Sciences, superatoms, X-ray diffraction
Abstract

International audience; The first structurally characterized copper cluster with a Cu centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu (S CN Bu ) (C≡CR) ](PF ) (R=C(O)OMe, C H F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ fashion, and each of the six square faces is bridged by a dithiolate ligand in μ ,μ fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu clusters as two-electron superatoms, that is, a [Cu ] core passivated by ten monoanionic ligands, with an a HOMO containing two 1S jellium electrons.

Published
2016

40. Structures and paramagnetism of five heterometallic pentanuclear metal strings containing as many as four different metals: NiPtCo2Pd(tpda)4Cl2.

Author

Cheng, Ming-Chuan, Huang, Rui-Xiang, Liu, Yu-Chiao, Chiang, Ming-Hsi, Lee, Gene-Hsiang, Song, You, Lin, Tien-Sung, and Peng, Shie-Ming

Subjects
PARAMAGNETISM, METALS, SQUIDS
Abstract

Five heterometallic pentanuclear metal strings were prepared by stepwise synthesis from two to three and four kinds of metals aligned in one chain. In particular, NiPtCo2Pd(tpda)4Cl2 (5) possesses four different metals, and the SQUID measurement shows that Ni2+ is the only magnetically active center. Besides, the shortest Co(II)–Co(II) single bond (2.105(9) Å), so far, is reported. [ABSTRACT FROM AUTHOR]

Published
2020
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43. Electron Delocalization of Mixed‐Valence Diiron Sites Mediated by Group 10 Metal Ions in Heterotrimetallic Fe‐M‐Fe (M=Ni, Pd, and Pt) Chain Complexes

Author

Liu, Yu‐Chiao, primary, Hua, Shao‐An, additional, Cheng, Ming‐Chuan, additional, Yu, Li‐Chung, additional, Demeshko, Serhiy, additional, Dechert, Sebastian, additional, Meyer, Franc, additional, Lee, Gene‐Hsiang, additional, Chiang, Ming‐Hsi, additional, and Peng, Shie‐Ming, additional

Published
2018
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50. High-Frequency Fe–H and Fe–H2Modes in a trans-Fe(η2-H2)(H) Complex: A Speed Record for Nuclear Resonance Vibrational Spectroscopy

Author

Chiang, Ming-Hsi, Pelmenschikov, Vladimir, Gee, Leland B., Liu, Yu-Chiao, Hsieh, Chang-Chih, Wang, Hongxin, Yoda, Yoshitaka, Matsuura, Hiroaki, Li, Lei, and Cramer, Stephen P.

Abstract

Nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT) are complementary tools for studying the vibrational and geometric structures of specific isotopically labeled molecular systems. Here we apply NRVS and DFT to characterize the trans-[57Fe(η2-H2)(H)(dppe)2][BPh4] [dppe = 1,2-bis(diphenylphosphino)ethane] complex. Heretofore, most NRVS observations have centered on the spectral region below 1000 cm–1, where the 57Fe signal is strongest. In this work, we show that state-of-the-art synchrotron facilities can extend the observable region to 2000 cm–1and likely beyond, in measurements that require less than 1 day. The 57Fe–H stretch was revealed at 1915 cm–1, along with the asymmetric 57Fe–H2stretch at 1774 cm–1. For a small fraction of the H2-dissociated product, the 57Fe–H stretch was detected at 1956 cm–1. The unique sensitivity to 57Fe motion and the isolated nature of the Fe–H/H2stretching modes enabled NRVS to quantitatively analyze the sample composition.

Published
2021
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