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Inorganic Chemistry

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https://www.readbyqxmd.com/read/30016104/nonradiative-decay-and-stability-of-n-heterocyclic-carbene-iridium-iii-complexes
#1
Xiuwen Zhou, Benjamin J Powell
Devices based on deep-blue emitting iridium(III) complexes with N-heterocyclic carbene (NHC) ligands have recently been shown to give excellent performance as phosphorescent organic light-emitting diodes (PHOLEDs). To facilitate the design of even better deep-blue phosphorescent emitters, we carried out density functional theory (DFT) calculations of the lowest triplet (T1 ) potential-energy surfaces upon lengthening the iridium-ligand (Ir-C) bonds. Relativistic time dependent DFT calculations demonstrate that this changes the nature of T1 from a highly emissive metal-to-ligand charge transfer (3 MLCT) state to a metal centered (3 MC) state where the radiative decay rate is orders of magnitude slower than that of the 3 MLCT state...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30016088/disorder-induced-breaking-of-the-local-inversion-symmetry-in-rhombohedral-pyrochlores-m-2-la-3-sb-3-o-14-m-mg-or-ca-a-structural-and-spectroscopic-investigation
#2
Fabio Piccinelli, Irene Carrasco, Chong-Geng Ma, Alok M Srivastava, Marco Bettinelli
A detailed investigation of the overall crystal structure, and in particular of the local structure around the cations in M2 La3 Sb3 O14 (M = Mg, Ca) was accomplished using X-ray diffraction, steady state luminescence spectroscopy and decay kinetics, and state of the art density functional calculations. The computational tool was also used to investigate the structure of Mn2 La3 Sb3 O14 . The Eu3+ dopant ion was employed as an optical probe of the local symmetry at the cationic sites. The use of these complementary techniques shows that the antimonates under investigation belong to the rhombohedral pyrochlore family with space group R3̅ m (No...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30016086/enantioselective-separation-over-a-chiral-biphenol-based-metal-organic-framework
#3
Anees Abbas, Zhao-Xi Wang, Zijian Li, Hong Jiang, Yan Liu, Yong Cui
A chiral porous 3D metal-organic framework (MOF) is constructed from an enantiopure carboxylate ligand of 1,1'-biphenol, which can be utilized as adsorbent for the separation of aromatic alcohols and sulfoxides with enantioselectivity of up to 99.4%. Single-crystal X-ray diffraction analysis reveals the binding sites and host-guest interactions clearly, providing microscopic insight into the origin of the enantiosorption in the framework.
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30016084/retention-of-a-paramagnetic-ground-state-at-low-temperatures-in-a-family-of-structurally-related-u-iv-phosphates
#4
Justin B Felder, Stuart Calder, Hans-Conrad Zur Loye
A new uranium fluoride phosphate, UFPO4 , was synthesized via a mild hydrothermal route and characterized optically, thermally, and magnetically. Two thermal transformation products, U2 O(PO4 )2 and UIV UVI O2 (PO4 )2 , were discovered to be structurally related, and were subsequently synthesized for bulk property measurements. All three materials failed to follow Curie-Weiss behavior at low temperatures, attributed to the nearly ubiquitous singlet ground state of U(IV), transitioning into a Curie-Weiss paramagnetic regime at high temperatures...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30015481/catalytic-nitrene-homocoupling-by-an-iron-ii-bis-alkoxide-complex-bulking-up-the-alkoxide-enables-a-wider-range-of-substrates-and-provides-insight-into-the-reaction-mechanism
#5
Maryam Yousif, Duleeka Wannipurage, Caleb D Huizenga, Elizabeth Washnock-Schmid, Nicholas J Peraino, Andrew Ozarowski, Sebastian A Stoian, Richard L Lord, Stanislav Groysman
The reaction of HOR' (OR' = di-t-butyl-(3,5-diphenylphenyl)methoxide) with an iron(II) amide precursor forms the iron(II) bis(alkoxide) complex Fe(OR')2 (THF)2 (2). 2 (5-10 mol %) serves as a catalyst for the conversion of aryl azides into the corresponding azoarenes. The highest yields are observed for aryl azides featuring two ortho substituents; other substitution patterns in the aryl azide precursor lead to moderate or low yields. The reaction of 2 with stoichiometric amounts (2 equiv) of the corresponding aryl azide shows the formation of azoarenes as the only organic products for the bulkier aryl azides (Ar = mesityl, 2,6-diethylphenyl)...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30015480/crystal-structure-thermal-behavior-and-photocatalytic-activity-of-nabio-3-%C3%A2-nh-2-o
#6
Md Saiduzzaman, Sayaka Yanagida, Takahiro Takei, Nobuhiro Kumada, Kazuya Ogawa, Chikako Moriyoshi, Yoshihiro Kuroiwa, Shogo Kawaguchi
The crystal structure of NaBiO3 · nH2 O was refined using synchrotron powder X-ray diffraction and was assigned to a trigonal unit cell (space group P3̅) consisting of layered structures formed by edge-sharing BiO6 octahedra and consisting of an interlayer composed of water molecules sandwiched between two layers of sodium atoms, perpendicular to the c axis. An intermediate phase was observed during the dehydration of the hydrated compound. Density of state calculations showed hybridization of the Bi 6s and O 2p orbitals at the bottom of the conduction bands for both the hydrated and the dehydrated phases, which narrows the band gap and promotes their photocatalytic activity in the visible region...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30015477/self-assembly-of-ln-iii-containing-tungstotellurates-vi-correlation-of-structure-and-photoluminescence
#7
Shuxia Shang, Zhengguo Lin, Anxiang Yin, Song Yang, Yingnan Chi, Yin Wang, Jing Dong, Bing Liu, Ni Zhen, Craig L Hill, Changwen Hu
The generation of five types of Ln(III)-containing tungstotellurates(VI), dimeric (DMAH)12 Na2 [H10 (WO2 ){Ln(H2 O)5 (TeW18 O65 )}2 ]· nH2 O (abbreviated as {Ln2 Te2 W37 }; Ln = Eu, Gd, or Tb; DMAH = dimethylammonium), tetrameric (DMAH)21 Na7 [H16 {Ln(H2 O)5 (TeW18 O64 )}4 ]· nH2 O (abbreviated as {Ln4 Te4 W72 }, Ln = Eu or Gd), 2:2 dimeric (DMAH)12 [H6 {Tb(H2 O)3 (TeW17 O61 )}2 ]·25H2 O (abbreviated as {Tb2 Te2 W34 }), 1:1 monosubstituted (DMAH)7 Na2 [H2 Tb(H2 O)4 (TeW17 O61 )]·21H2 O (abbreviated as {TbTeW17 }), and three-dimensional polymer (DMAH)2 [HTb(H2 O)4 {TeW6 O24 }]·14H2 O (abbreviated as {TbTeW6 } n ), provides insight into the rich condensation chemistry of lacunary and other Dawson-type polyoxometalates...
July 17, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30011197/synthesis-and-unprecedented-complexation-properties-of-%C3%AE-cyclodextrin-based-ligand-for-lanthanide-ions
#8
Pier-Luc Champagne, Cécile Barbot, Ping Zhang, Xuekun Han, Issam Gaamoussi, Marie Hubert-Roux, Gabriel E Bertolesi, Géraldine Gouhier, Chang-Chun Ling
Here, we report the synthesis and detailed studies on the coordination chemistry of a novel chemically modified polyaminocarboxylate (5) based on β-cyclodextrin (CD) scaffold for lanthanides. The target ligand is prepared in a highly efficient manner (seven total steps) from β-CD using the readily available iminodiacetic acid as a starting material. A propargyl group is attached to the iminodiacetate via N-alkylation, and the obtained derivative is efficiently conjugated to the β-CD scaffold via the copper(I)-mediated 1,3-dipolar cycloaddition...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010336/how-does-a-heme-carbene-differ-from-diatomic-ligated-no-co-and-cn-analogues-in-the-axial-bond
#9
Qian Peng, J Timothy Sage, Yulong Liu, Zijian Wang, Michael Y Hu, Jiyong Zhao, E Ercan Alp, W Robert Scheidt, Jianfeng Li
Compared to well studied diatomic ligands (NO, CN- , CO), the axial bonds of carbene hemes is much less known although its significance in biological chemistry. The unusually large quadrupole splitting (Δ EQ = +2.2 mm·s-1 ) and asymmetric parameter (η = 0.9) of the five-coordinate heme carbene [Fe(TTP)(CCl2 )], which is the largest among all known low spin ferrohemes, has driven investigations by means of Mössbauer effect Nuclear Resonance Vibrational Spectroscopy (NRVS). Three distinct measurements on one single crystal (two in-plane and one out-of-plane) have demonstrated comprehensive vibrational structures including stretch (429) and bending modes (472 cm-1 ) of the axial Fe-CCl2 , and revealed iron vibrational anisotropy in three orthogonal directions for the first time...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010334/two-step-synthesis-of-vo-2-m-with-tuned-crystallinity
#10
Shian Guan, Aline Rougier, Oudomsack Viraphong, Dominique Denux, Nicolas Penin, Manuel Gaudon
Highly crystallized monoclinic vanadium dioxide, VO2 (M), is successfully synthesized by a two-step thermal treatment: thermolysis of vanadyl ethylene glycolate (VEG) and postannealing of the poorly crystallized VO2 powder. In the first thermolysis step, the decomposition of VEG at 300 °C is investigated by X-ray diffraction and scanning electron microscopy (SEM). A poorly crystallized VO2 powder is obtained at a strict time of 3 min, and it is found that the residual carbon content in the powder played a critical role in the post crystallization of VO2 (M)...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010332/synthesis-crystal-structure-and-optical-gap-of-two-dimensional-halide-solid-solutions-cspb-2-cl-1-x-br-x-5
#11
Yibao Chen, Maxim S Molokeev, Victor V Atuchin, Ali H Reshak, Sushil Auluck, Zeyad A Alahmed, Zhiguo Xia
Exploring new perovskite-related solid-state materials and the investigating composition-dependent structural and physical properties are highly important for advanced functional material development. Herein, we present the successful hydrothermal synthesis of tetragonal CsPb2 Cl5 and the anion-exchange phase formation of CsPb2 (Cl1- x Br x )5 ( x = 0-1) solid solutions. The CsPb2 (Cl1- x Br x )5 crystal structures, which crystallize in the tetragonal system, space group I4/ mcm, with parameters similar to those of CsPb2 Cl5 , have been determined by Rietveld analysis...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010331/intergrowth-between-the-oxynitride-perovskite-srtao-2-n-and-the-ruddlesden-popper-phase-sr-2-tao-3-n
#12
Yuya Suemoto, Yuji Masubuchi, Yuki Nagamine, Atsuo Matsutani, Takeshi Shibahara, Kumiko Yamazaki, Shinichi Kikkawa
Strontium tantalum oxynitrides were prepared within the nominal composition range of 1.0 ≤ x ≤ 2.0, where x = Sr/Ta atomic ratio. A gradual structural transition was observed between the perovskite SrTaO2 N and the Ruddlesden-Popper phase Sr2 TaO3 N with increasing SrO content. X-ray diffraction analyses showed that a single-phase perovskite was obtained up to x = 1.1, after which Sr2 TaO3 N gradually appeared at x ≥ 1.25. High-resolution scanning transmission electron microscopy observations identified the gradual intergrowth of a Ruddlesden-Popper Sr2 TaO3 N type planar structure interwoven with the perovskite crystal lattice upon increasing x...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010329/metal-substrate-cooperation-mechanism-for-dehydrogenative-amidation-catalyzed-by-a-pnn-ru-catalyst
#13
Longfei Li, Ming Lei, Li Liu, Yaoming Xie, Henry F Schaefer
The pyridine-based PNN ruthenium pincer complex (PNN)Ru(CO)(H) can catalyze the well-known dehydrogenative amidation reaction, but the mechanism is not fully understood. In this work, we find there exists an alternative metal-substrate cooperation mechanism in this reaction system, which is more favorable than the aromatization-dearomatization mechanism. The possible reaction of the excess base t-BuO- with catalyst species (PNN)Ru(CO)(H) is studied, indicating t-BuO- is able to facilitate the ligand substitution and enhance catalytic activities...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010328/influence-of-radicals-on-magnetization-relaxation-dynamics-of-pseudo-octahedral-lanthanide-iminopyridyl-complexes
#14
Chinmoy Das, Apoorva Upadhyay, Maheswaran Shanmugam
Controlling quantum tunneling of magnetization (QTM) is a persistent challenge in lanthanide-based single-molecule magnets. As the exchange interaction is one of the key factors in controlling the QTM, we targeted lanthanide complexes with an increased number of radicals around the lanthanide ion. On the basis of our targeted approach, a family of pseudo-octahedral lanthanide/transition-metal complexes were isolated with the general molecular formula of [M(L•- )3 ] (M = Gd (1), Dy (2), Er (3), Y (4)) using the redox-active iminopyridyl (L•- ) ligand exclusively, which possess the highest ratio of radicals to lanthanide reported for discrete metal complexes...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010327/investigating-the-luminescence-behaviors-and-temperature-sensing-properties-of-rare-earth-doped-ba-2-in-2-o-5-phosphors
#15
Zhiying Wang, Huan Jiao, Zuoling Fu
We present a strategy for selecting an optimal material in a particular temperature range by investigating the relationship between the absolute sensitivity ( Sa ) and energy gap (Δ E), as well as the relationship between Sa and temperature on the basis of Yb3+ /Ln3+ (Ln = Er3+ , Ho3+ )-codoped Ba2 In2 O5 phosphors. Through an investigation of optical performance, the phosphors exhibit near-infrared (NIR) downshifting and visible upconversion (UC) emissions under 980 nm excitation. The NIR spectral range from 700 to 1800 nm is referred to as the "biological window"...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30010324/crystal-chemistry-of-vanadium-bearing-ellestadite-waste-forms
#16
Yanan Fang, Sam J Page, Gregory J Rees, Maxim Avdeev, John V Hanna, Tim J White
Vanadate ellestadites Ca10 (SiO4 ) x (VO4 )6-2 x (SO4 ) x Cl2 , serving as prototype crystalline matrices for the fixation of pentavalent toxic metals (V, Cr, As), were synthesized and characterized by powder X-ray and neutron diffraction (PXRD and PND), electron probe microanalysis (EPMA), Fourier transform infrared spectroscopy (FTIR), and solid-state nuclear magnetic resonance (SS-NMR). The ellestadites 0.19 < x < 3 adopt the P63 / m structure, while the vanadate endmember Ca10 (VO4 )6 Cl2 is triclinic with space group P1̅...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30009606/right-heterogeneous-microstructure-for-achieving-excellent-thermoelectric-performance-in-ca-0-9-r-0-1-mno-3-%C3%AE-r-dy-yb-ceramics
#17
Teng Wang, Pengfei Nan, Hongchao Wang, Wenbin Su, Andres Sotelo, Jinze Zhai, Xue Wang, Yazhou Ran, Tingting Chen, Chunlei Wang
Perovskite manganite Ca0.9 R0.1 MnO3-δ (R = Dy, Yb) ceramics have been synthesized by a traditional solid-state reaction with multicalcination processes. A heterogeneous microstructure including large and small micrometer-sized grains, coherent interfaces, and oxygen defects has been formed with optimized calcination time. The carrier concentration of the third-calcined samples is enhanced approximately 3 times compared with those synthesized through conventional methods. Thus, the electrical resistivity of the third-calcined Ca0...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30009600/quaternary-chalcogenide-semiconductors-with-2d-structures-rb-2-znbi-2-se-5-and-cs-6-cd-2-bi-8-te-17
#18
Jing Zhao, Shiqiang Hao, Saiful M Islam, Haijie Chen, Shulan Ma, Chris Wolverton, Mercouri G Kanatzidis
Two new layered compounds Rb2 ZnBi2 Se5 and Cs6 Cd2 Bi8 Te17 are described. Rb2 ZnBi2 Se5 crystallizes in the orthorhombic space group Pnma, with lattice parameters of a = 15.6509(17) Å, b = 4.218(8) Å, and c = 18.653(3) Å. Cs6 Cd2 Bi8 Te17 crystallizes in the monoclinic C2/ m space group, with a = 28.646(6) Å, b = 4.4634(9) Å, c = 21.164(4) Å, and β = 107.65(3)°. The two structures are different and composed of anionic layers which are formed by inter connecting of BiQ6 octahedra (Q = Se or Te) and MQ4 (M = Zn or Cd) tetrahedra...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30009599/metal-binding-isosteres-as-new-scaffolds-for-metalloenzyme-inhibitors
#19
Benjamin L Dick, Seth M Cohen
The principle of isosteres or bioisosteres in medicinal chemistry is a central and essential concept in modern drug discovery. For example, carboxylic acids are often replaced by bioisosteres to mitigate issues related to lipophilicity or acidity while retaining acidic characteristics in addition to hydrogen bond donor/acceptor abilities. Separately, the development of metal-binding pharmacophores (MBPs) for binding to the active site metal ion in metalloenzymes of therapeutic interest is an emerging area in the realm of fragment-based drug discovery (FBDD)...
July 16, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/30009596/ring-oxidized-zinc-ii-phthalocyanine-cations-structure-spectroscopy-and-decomposition-behavior
#20
Declan McKearney, Sylvie Choua, Wen Zhou, Yumeela Ganga-Sah, Romain Ruppert, Jennifer A Wytko, Jean Weiss, Daniel B Leznoff
A bromonium oxidizing agent was used to produce a ring-oxidized zinc phthalocyanine (PcZn), [PcZn(solvent)]• 2 [BArF 4 ]2 (1·solvent), in good yield. This material is dimeric in the solid state with one axially coordinated solvent [tetrahydrofuran (THF) or 1,2-dimethoxyethane (DME)] and close intradimer ring-ring distances of 3.18 and 3.136 Å (THF and DME respectively); this proximity facilitates strong antiferromagnetic coupling to yield diamagnetic dimers. 1·THF is present in solution as a monomer and a dimer...
July 16, 2018: Inorganic Chemistry
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