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Inorganic Chemistry

Niccolò Bartalucci, Leonardo Belpassi, Fabio Marchetti, Guido Pampaloni, Stefano Zacchini, Gianluca Ciancaleoni
We recently reported a density functional theory (DFT) analysis of the Nb(V)-C bond in various NbCl5 (L) complexes, discovering that the carbon ligand L receives electronic density from the metal (classical back-donation) and from the chlorides in the cis position (direct interligand interaction). Here we report the synthesis and the structural characterization of two new coordination compounds of niobium pentahalides, i.e., NbX5 (CNXyl) (X = Cl, Br; Xyl = 2,6-C6 H3 Me2 ), and the corresponding DFT analyses of the Nb(V)-C bond using the Natural Orbitals for Chemical Valence-Charge Displacement (NOCV-CD) approach, confirming the presence of a cis-halide → isocyanide direct interligand interaction...
November 15, 2018: Inorganic Chemistry
Branko Pivac, Pavo Dubček, Jasna Dasović, Jasminka Popović, Nikola Radić, Sigrid Bernstorff, Janez Zavašnik, Branislav Vlahovic
Superstructures are explored that were obtained by multilayer magnetron deposition at room temperature of 20 SiO2 and SiO2 :Ge bilayers, each 2 × 4 nm thick, and subsequently annealed in inert N2 atmosphere at different temperatures in the range of 500-750 °C. The structural and optical changes induced by annealing and the formation and growth of Ge nanoparticles (nps) from early clusters to their full growth and final dissolution were studied by the simultaneous grazing-incidence small- and wide-angle X-ray scattering, transmission electron microscopy, and (time-resolved) photoluminescence (PL)...
November 14, 2018: Inorganic Chemistry
Jingkun Lu, Xinyi Ma, Vikram Singh, Yujiao Zhang, Ping Wang, Junwei Feng, Pengtao Ma, Jingyang Niu, Jingping Wang
A novel polyoxometalate cluster, i.e., Na1.5 H4.5 [(CH3 )4 N]2 {[Mn(CO)3 ]4 (Se2 W11 O43 )}·9H2 O (1), has been successfully synthesized under moderately acidic conditions. Compound 1 contains four electron-donating {Mn(CO)3 }+ organometallic entities, which are grafted over an unprecedented heteropolytungstate electron-acceptor group. Compound 1 was further structurally characterized by various physicochemical techniques like elemental analyses, inductively coupled plasma (ICP) analyses, IR and UV-vis spectroscopy, electrochemistry, and single-crystal X-ray diffraction, and so on...
November 14, 2018: Inorganic Chemistry
Lei Ji, Xifeng Shi, Abdullah M Asiri, Baozhan Zheng, Xuping Sun
Electrochemical reduction has been regarded as a sustainable strategy to tackle energy-intensive operations by the Haber-Bosch process achieving catalytic conversion of N2 to NH3 under mild conditions. However, the challenge of N2 electroconversion emphasizes the requirement of efficient electrocatalysts. In this paper, we report the development of porous bromide-derived Ag film (BD-Ag/AF) as an efficient electrocatalyst for N2 reduction reaction. During electrochemical test, Br- anions are released and adsorbed onto the surfaces of the electrode, suppressing hydrogen evolution reaction...
November 14, 2018: Inorganic Chemistry
Ladislav Havela, Mykhaylo Paukov, Milan Dopita, Lukáš Horák, Daria Drozdenko, Martin Diviš, Ilja Turek, Dominik Legut, Lukáš Kývala, Thomas Gouder, Alice Seibert, Frank Huber
A new type of uranium binary hydride, UH2 , with the CaF2 crystal structure, was synthesized in a thin-film form using reactive sputter deposition at low temperatures. The material has a grain size of 50-100 nm. The lattice parameter a = (535.98 ± 0.14 pm) is close to that in known Np (534.3 pm) and Pu (535.9 pm) iso-types. UH2 is a metallic ferromagnet with the Curie temperature TC ≈ 120 K. A very wide hysteresis loop indicates strong magnetocrystalline anisotropy. X-ray photoelectron spectroscopy reveals similarities with electronic structure of UH3 , which is also ferromagnet with higher TC = 165 K...
November 14, 2018: Inorganic Chemistry
Weijie Zhou, Yiyi Ou, Xiaohui Li, Mikhail G Brik, Alok M Srivastava, Ye Tao, Hongbin Liang
In this work, the morphology, composition, crystal, and electronic structure of Ca8 Mg(SiO4 )4 Cl2 (CMSOC) prepared by a high-temperature solid-state reaction technique are characterized first. To investigate the site occupancies of Eu3+ and Ce3+ in CMSOC, the emission spectra under well-chosen wavelength excitations and the corresponding excitation spectra by monitoring of the specific wavelength emissions are measured in detail for singly doped samples with different concentrations. Two kinds of Eu3+ or Ce3+ luminescence spectra are found...
November 14, 2018: Inorganic Chemistry
Fengjiao Guo, Jian Han, Jianian Cheng, Zhihua Yang, Miriding Mutailipu, Shilie Pan
Two borate chlorides LaB4 O6 (OH)2 Cl and CeB4 O6 (OH)2 Cl have been synthesized and characterized. Both of them exhibit structure similar to that of notable KBe2 BO3 F2 and feature two-dimensional [B4 O6 (OH)2 ]∞ layers constructed by [B4 O8 (OH)]2 fundamental building blocks. Thermal analyses, infrared spectroscopy, UV-vis-NIR spectra, and second harmonic generation measurement were performed to investigate their physical properties. The results show that both of them have high decomposition temperatures and large second-harmonic generation responses (2...
November 14, 2018: Inorganic Chemistry
Ang Li, Xin Zhang, Zhaojun Xie, Ze Chang, Zhen Zhou, Xian-He Bu
CNFs@Co-CoO (CNFs = carbon nanofibers) composite showing "gypsophila"-like morphology was designed and prepared for the first time with in situ grown PAN@ZIF-67 (PAN = polyacrylonitrile) as the precursor. Benefiting from its unique morphology, hierarchically porous structure, and high-activity Co-CoO catalyst centers, the composite shows a better electrochemical performance than pure CNFs as a cathode for Li-O2 batteries.
November 14, 2018: Inorganic Chemistry
Xiangyu Liu, Xiufang Ma, Weize Yuan, Peipei Cen, Yi-Quan Zhang, Jesús Ferrando-Soria, Gang Xie, Sanping Chen, Emilio Pardo
By means of the facile chemistry, structural assembly, and transformation of four mononuclear Dy(III) complexes, Dy(bpad)3 ·CH3 OH·H2 O (1), Dy(bpad)2 (H2 O)2 ·NO3 (2), [Dy(bpad)2 (tmhd)] (3), and [Dy(bpad)2 (btfa)] (4) (Hbpad = N3 -benzoylpyridine-2-carboxamidrazone, tmhd = 2,2,6,6-tetramethylheptane-3,5-dione, btfa = 3-benzoyl-1,1,1-trifluoroacetone), with distinct architectures and local symmetries were established. The disparity of the coordination geometries around the Dy(III) ion among these complexes impacts the strength of the crystal field and the local tensor of anisotropy ( D) of each Dy site and their relative orientations, therefore giving rise to diverse SIM behaviors with distinguishing relaxation energy barriers of 106...
November 13, 2018: Inorganic Chemistry
Andrew R Jupp, Timothy C Johnstone, Douglas W Stephan
The global electrophilicity index (GEI) has been further explored as a general and base-free metric for Lewis acidity. A number of computational methods, including post-Hartree-Fock, density functional theory, and time-dependent density functional theory, have been explored. In this fashion, we sought the method most applicable to a range of different Lewis acids with differing structural and electronic features, including boron trihalides, silicon tetrahalides, fluoroaryl boranes, and group 15 pentahalides...
November 13, 2018: Inorganic Chemistry
Jingfu He, Aoxue Huang, Noah J J Johnson, Kevan E Dettelbach, David M Weekes, Yang Cao, Curtis P Berlinguette
We demonstrate herein a CO2 reduction electrocatalyst regeneration strategy based on the manipulation of the Cu(0)/Cu2+ equilibrium with high concentrations of ethylenediaminetetraacetic acid (EDTA). This strategy enables the sustained performance of copper catalysts in distilled and tap water electrolytes for over 12 h. The deposition of common electrolyte impurities such as iron, nickel, and zinc is blocked because EDTA can effectively bind the metal ions and negatively shift the electrode potential of M/M n+ ...
November 13, 2018: Inorganic Chemistry
Yuichi Hirai, Pedro Paulo Ferreira da Rosa, Takayuki Nakanishi, Yuichi Kitagawa, Koji Fushimi, Tomohiro Seki, Hajime Ito, Yasuchika Hasegawa
Novel Eu(III) coordination polymers with furan-based bridging ligands [Eu(hfa)3 (Cy)] n and [Eu(hfa)3 (Tol)] n (hfa: hexafluoroacetylacetonato, Cy: 2,5-bis(dicyclohexylphosphoryl)furan), Tol: 2,5-bis(di- p-tolylphosphoryl)furan) are reported. The rigidity of assembly steric structures was controlled by intermolecular interactions through the side groups in bridging ligands. They exhibited one of the best performances (thermal stability above 320 °C and external photoluminescence quantum yields of up to 71%) among reported lanthanide(III) compounds...
November 13, 2018: Inorganic Chemistry
Lei Kang, Fei Liang, Zheshuai Lin, Feng Liu, Bing Huang
It is a huge challenge to achieve giant optical anisotropy (e.g., birefringence) over a wide region from infrared (IR) to ultraviolet (UV) spectroscopy. This is mainly due to the lack of ideal optical motifs, which should have giant structural anisotropy with a wide transparent range. Especially in the field of nonlinear optical (NLO) materials, polar motifs with giant optical anisotropy are extremely scarce, but they are favorable to exhibit strong second harmonic generation (SHG) effect and phase-matching capacity...
November 13, 2018: Inorganic Chemistry
Kang Yuan, Goonay Yousefalizadeh, Felix Saraci, Tai Peng, Igor Kozin, Kevin G Stamplecoskie, Suning Wang
Bis(ferrocenyl)-functionalized boron dipyrromethene (BODIPY) compound 1 featuring direct Fc-B bonds was obtained via a "prefunctionalization strategy". UV-vis absorption, electrochemical, and transient absorption experiments were performed on compound 1 and its analogues to examine the impact of ferrocenyl substitution on the electronic properties. The ferrocene units were found to have little impact on the absorption spectrum of the BODIPY unit but significantly change the excited-state dynamics.
November 13, 2018: Inorganic Chemistry
Keith Izod, Peter Evans, Thomas Horsley Downie, William McFarlane, Paul G Waddell
The alkyl-tethered α,ω-diphosphines (Dipp)PH(CH2 ) n PH(Dipp) ( n = 1 (3H), 2 (4H), 3 (5H), 4 (6H), and 5 (7H)) were prepared in good yield and characterized by multinuclear NMR spectroscopy [Dipp = 2,6- iPr2 C6 H3 ]. Treatment of 3H with 2 equiv of nBuLi and 2 equiv of TMEDA gives the diphosphide complex [CH2 {P(Dipp)}2 ]Li2 (TMEDA)2 (3Lia), which crystallizes as discrete monomers which do not exhibit temperature-dependent NMR behavior. Treatment of 4H-7H with 2 equiv of nBuLi in THF gives the diphosphides [[CH2 {P(Dipp)}]2 ]2 Li4 (THF)2 (OEt2 )2 (4Li), [CH2 {CH2 P(Dipp)}2 ]Li2 (THF)4 (5Li), [{CH2 CH2 P(Dipp)}2 ]Li2 (THF)6 (6Li), and [CH2 {CH2 CH2 P(Dipp)}2 ]2 Li4 (THF)6 ·PhMe (7Li) after crystallization...
November 13, 2018: Inorganic Chemistry
Qi Nie, Yangbin Xie, Wei Huang, Dayu Wu
Heterometallic grids or rhomboids, in which two or more different metal ions are periodically segregated throughout a lattice, can give rise to emergent synergistic multifunctionalities but are typically static in nature because of strong metal-ligand binding. Here, a heterobimetallic C2 -symmetric rhomboid, [Zn2 Dy2 ] (1), was self-assembled from a naphthol-containing asymmetric ligand and 3d/4f mixed-metal ions. We show that a heavy structural twist of bridge ligands around the heterometallic centers can induce a translation ("stretch-elastic phase" behavior) related to the shape of the metallorhomboid and facilitates a luminescence response to external stimuli, such as temperature, mechanical pressure, etc...
November 13, 2018: Inorganic Chemistry
Nikita Panov, Riccardo Marin, Eva Hemmer
Growing attention toward optically active materials has prompted the development of novel synthesis methods for a more reliable and efficient access to these systems. In this regard, microwave-assisted approaches provide unique advantages over traditional solvothermal methods reliant on convectional heating: namely, significantly shorter reaction durations, more rigid reaction conditions, and thus a higher degree of reproducibility. Reported herein for the first time is a rapid synthesis of rare-earth (RE3+ )-doped LiYF4 upconverting and downshifting microparticles with well-defined bipyramidal morphology and good size dispersion via a microwave-assisted solvothermal process...
November 13, 2018: Inorganic Chemistry
Tiago F C Cruz, Luís F Veiros, Pedro T Gomes
This work reports the first successful isolation and full characterization of cobalt(I) complexes of 5-aryl-2-iminopyrrolyl ligands. In one approach, when [Co{κ2 N,N'-5-(2,4,6-R3 -C6 H2 )-NC4 H2 -2-C(H)═N(2,6-i Pr2 -C6 H3 )}(Py)Cl] (R = i Pr, 1a; R = Ph, 1b) were reacted with K(HBEt3 ) or Na(Hg) in toluene, the Co(I) arene complexes [Co{κ2 N,N'-5-(2,4,6-i Pr3 -C6 H2 )-NC4 H2 -2-C(H)═N(2,6-i Pr2 -C6 H3 )}(η6 -C6 H5 CH3 )] (2a) and [ Co{κ2 N,N'-5-[2'-(κ:η6 - C6 H5 )-C6 H2 -4',6'-Ph2 ]-NC4 H2 -2-C(H)═N(2,6-i Pr2 -C6 H3 )}] (2b) were formed...
November 13, 2018: Inorganic Chemistry
Somnath Bauri, S N R Donthireddy, Praseetha Mathoor Illam, Arnab Rit
In an effort to develop efficient Ru(II)-NHC-based catalyst considering their stereoelectronic effect for hydride-transfer reaction, we found that the ancillary NHC ligand can play a significant role in its catalytic performance. This effect is demonstrated by comparing the activity of two different types of orthometalated precatalysts of general formula [( p-cymene)(NHC)RuII (X)] (NHC = an imidazolylidene-based ImNHC, compound 2a-c, or a mesoionic triazolylidene-based tzNHC, compound 4) in transfer hydrogenation of carbonyl substrates...
November 13, 2018: Inorganic Chemistry
Si Wu, Lei Mei, Fei-Ze Li, Shu-Wen An, Kong-Qiu Hu, Chang-Ming Nie, Zhi-Fang Chai, Wei-Qun Shi
The fluorescence of uranyl originated from electronic transitions (S11 -S00 and S10 -S0v , v = 0-4) of the ligand-to-metal charge transfer (LMCT) process is an intrinsic property of many uranyl coordination compounds. However, light-induced regulation on fluorescence features of uranyl hybrid materials through photoactive functional groups is less investigated. In this work, the photoactive vinyl group-containing ligands, ( E)-methyl 3-(pyridin-4-yl)acrylate and ( E)-methyl 3-(pyridin-3-yl)acrylate, have been used in the construction of uranyl coordination polymers in the presence of 1,10-phenanthroline (phen)...
November 13, 2018: Inorganic Chemistry
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