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Relevant bibliographies by topics / Metal hydride bond

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Journal articles

Academic literature on the topic 'Metal hydride bond'

Author: Grafiati

Published: 9 March 2023

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Journal articles on the topic "Metal hydride bond"

1

Ziegler, Tom, and Jian Li. "Bond energies for cationic bare metal hydrides of the first transition series: a challenge to density functional theory." Canadian Journal of Chemistry 72, no. 3 (1994): 783–89. http://dx.doi.org/10.1139/v94-104.

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Density functional methods based on the Local Density Approximation (LDA) and its nonlocal extensions (LDA/NL) are used to calculate the bond energies, as well as the bond lengths and vibrational frequencies of the high spin, open shell first-row transition metal hydride cations MH+. The D298(M+—H) LDA/NL bond energies are in good agreement with experiment for the early transition metals with errors within 5 kcal/mol. However, the error increases to 6–l3 kcal/mol for the late metal hydrides. An analysis based on atomic properties such as 4s ionization potentials and 4s to 3d promotion energies revealed that the large error in bonding energies among the late transition metals can be attributed to an overestimation of the exchange energy in the DFT schemes. It is shown that a simple remedy, based on a thermodynamic cycle, can improve the agreement between experimental and theoretical bond energies. However, simple cationic bare metal complexes such as MH+ remains a challenge to approximate DFT.

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2

Jacobsen, Heiko. "Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes,." Canadian Journal of Chemistry 87, no. 7 (2009): 965–73. http://dx.doi.org/10.1139/v09-060.

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A bond descriptor based on the kinetic-energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in transition-metal hydride and dihydrogen complexes. Cationic complexes of the iron triad [MH3(PMe3)4]+ (M = Fe, Ru, Os) serve as model compounds for transition-metal hydrogen bonding, since these complexes not only present examples for hydride as well as dihydrogen complexes, but for certain representatives, the two different types of metal–hydrogen bonds are realized within the same molecule. Both types of ligands show characteristic LOL profiles: (3,–3) Γ attractors in close vicinity to the H-atom for hydride ligands, and (3,–3) Γ attractors located between the two atoms for a dihydrogen ligand with νΓ-values of 0.8 and 0.9, respectively. In-between structures combine elements of the hydride and dihydrogen ligands. Relativistic effects on the relative stability of various isomers for the set of model compounds have been evaluated.

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3

Verma, Kanupriya, and K. S. Viswanathan. "The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bond." Physical Chemistry Chemical Physics 19, no. 29 (2017): 19067–74. http://dx.doi.org/10.1039/c7cp04056c.

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4

Shalimov, Yuri N., Igor K. Shuklin, Vladimir I. Parfenyuk, Vladimir I. Korolkov, Alexander V. Russu, and Vladlen I. Kudryash. "INVESTIGATION OF EFFECTS OF HEAT RELEASE IN ELECTROCHEMICAL SYSTEMS AND THEIR USE IN TECHNOLOGIES FOR PRODUCTION OF ENERGY-INTENSIVE SOURCES FOR AIRCRAFT." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, no. 1 (2019): 46–53. http://dx.doi.org/10.6060/ivkkt.20196201.5798.

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The search for new, more energy-intensive types of fuel for the operation of the power plants of aircraft is the most important task in aviation. The unique fuel that has no analogues is hydrogen. The paper attempts to substantiate the technology of metal hydride hydrogen storage in electrochemical systems based on aluminum and its alloys as the most affordable materials from fossil metals, since the traditional methods based on the use of cylinders and cryostats are not effective in transport systems. It is shown that the volumetric storage of hydrogen in the porous structure of metals with the formation of hydrides on atomic bond defects is maximally suitable for the implementation of the system, eliminating the excessive pressure and the low temperatures. The porous structure of the material provides both a high degree of availability of the electrolyte solution to the electrode for the accumulation of hydrides in the entire volume of the metal, and not only on its surface, but also the conditions for the realization of the reduction effect that excludes the explosive nature of hydrogen extraction. The problem of increasing the temperature in the reaction zone, which sometimes causes a slowdown in the rate of certain stages of the electrochemical process, is considered. Using the example of galvanic chrome plating, it has been established that an increase in the temperature inhibits the process of the reducing of the metallic chromium. Therefore, the detailed account of the thermal effects in the electrochemical system allows us to determine the mechanism of the processes. The work revealed that the thermal effects arising at the cathode determine the kinetics of the hydrogen reduction processes during the formation of a hydride. And the thermal effects at the anode determine the kinetics of the formation of a porous structure in the metal. The authors proposed to use the principle of action associated with the transition to the technologies of the volumetric storage of hydrogen in a solid-phase system based on a metal hydride compound for the formation of a new class of aircraft - diaplan.

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5

Bullock, R. Morris. "Metal-Hydrogen Bond Cleavage Reactions of Transition Metal Hydrides: Hydrogen Atom, Hydride, and Proton Transfer Reactions." Comments on Inorganic Chemistry 12, no. 1 (1991): 1–33. http://dx.doi.org/10.1080/02603599108018617.

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6

Merola, Joseph, та Trang Le Husebo. "μ-Oxido-bis[hydridotris(trimethylphosphane-κP)iridium(III)](Ir—Ir) bis(tetrafluoridoborate) dihydrate". Acta Crystallographica Section E Structure Reports Online 70, № 4 (2014): m122—m123. http://dx.doi.org/10.1107/s160053681400453x.

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The title compound, [Ir2H2O(C3H9P)6](BF4)2·2H2O, was isolated from the reaction between [Ir(COD)(PMe3)3]BF4and H2in water (COD is cycloocta-1,5-diene). The asymmetric unit consists of one IrIIIatom bonded to three PMe3groups, one hydride ligand and half an oxide ligand, in addition to a BF4−counter-ion and one water molecule of hydration. The single oxide ligand bridging two IrIIIatoms is disordered across an inversion center with each O atom having a 50% site occupancy. Each IrIIIatom has three PMe3groups occupying facial positions, with the half-occupancy O atoms, a hydride ligand and an Ir—Ir bond completing the coordination sphere. The Ir—Ir distance is 2.8614 (12) Å, comparable to other iridium(III) metal–metal bonds. Two water molecules hydrogen bond to two BF4−anions in the unit cell.

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7

Edelbach, Brian L., A. K. Fazlur Rahman, Rene J. Lachicotte, and William D. Jones. "Carbon−Fluorine Bond Cleavage by Zirconium Metal Hydride Complexes." Organometallics 18, no. 16 (1999): 3170–77. http://dx.doi.org/10.1021/om9902481.

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8

Elkind, J. L., and P. B. Armentrout. "Transition-metal hydride bond energies: first and second row." Inorganic Chemistry 25, no. 8 (1986): 1078–80. http://dx.doi.org/10.1021/ic00228a004.

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9

Ding, Wen, та Qiuling Song. "Chemoselective catalytic reduction of conjugated α,β-unsaturated ketones to saturated ketones via a hydroboration/protodeboronation strategy". Organic Chemistry Frontiers 3, № 1 (2016): 14–18. http://dx.doi.org/10.1039/c5qo00289c.

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A novel copper-catalyzed chemoselective reduction of a carbon–carbon double or triple bond to a carbon–carbon single bond on α,β-unsaturated ketones is developed, this reaction proceeds under hydrogen gas or stoichiometric metal hydride free conditions.

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10

Oh, Changjin, Joëlle Siewe, Thao T. Nguyen та ін. "The electronic structure of a β-diketiminate manganese hydride dimer". Dalton Transactions 49, № 41 (2020): 14463–74. http://dx.doi.org/10.1039/d0dt02842h.

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The absence of a metal–metal multiple bond in a dimeric manganese hydride catalyst supported by β-diketiminate ligands, [(<sup>2,6-iPr2Ph</sup>BDI) Mn(μ-H)]<sub>2</sub>, was investigated with density functional theory in conjunction with experimental evidence.

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