Results 291 to 300 of about 49,182 (344)

Non-covalent interactions – QTAIM and NBO analysis

Journal of Molecular Modeling, 2012
MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
Sławomir J. Grabowski, Sławomir J. Grabowski   +1 more
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The niobium oxoazides [NbO(N₃)₃], [NbO(N₃)₃·2CH₃CN], [(bipy)NbO(N₃)₃], Cs₂[NbO(N₃)₅] and [PPh₄]₂[NbO(N₃)₅]

Dalton Transactions, 2016
Niobium oxotriazide, [NbO(N3)3], was prepared from [NbOF3] and Me3SiN3 and in subsequent reactions converted into oxoazidoniobates.
David A. Dixon, Monica Vasiliu, Karl O. Christe, Ralf Haiges   +3 more
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Hyperfine Splittings in the Optical Spectrum of NbO+

Nature, 1969
AN electronic system of the molecule NbO+ has been analysed and has been shown to be an unparalleled example of the coupling of electron and nuclear spins described as case aβ; that is, one in which the electronic momenta are tightly coupled to the internuclear axis while the nuclear spin is quantized in the laboratory frame1,2 (rather than in the ...
T. M. Dunn, K. M. Rao
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Multilayer Mg/NbO thin film nanostructures

Solid State Communications, 2021
Abstract Multilayer (Mg/NbOx)82 nanostructures with different thickness of Mg layers and the constant thickness of NbOx layers have been prepared. The samples were obtained by ion-beam sputtering of metal and ceramic target and multiple consecutive depositions of NbOx and Mg layers onto substrates.
O. V. Stognei, K. I. Semenenko, A. V. Sitnikov, Alexander N. Smirnov   +3 more
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Incorporation of bifunctional aminopyridine into an NbO-type MOF for the markedly enhanced adsorption of CO2 and C2H2 over CH4

Inorganic Chemistry Frontiers, 2019
An NbO-type MOF based on an aminopyridine-heterobifunctionalized diisophthalate linker was synthesized, displaying markedly enhanced C2H2 and CO2 adsorption over CH4 compared to its parent compound.
Ming-Hua He, Tingting Xu, Zhenzhen Jiang, Luyao Yang, Ying Zou, F. Xia, Xia Wang, Xiaojuan Wang, Yabing He   +8 more
semanticscholar   +1 more source

Electronic and Cohesive Properties of NbC, NbN, and NbO

physica status solidi (b), 1995
AbstractThe electronic and cohesive properties of the refractory metal compounds NbC, NbN, and NbO are calculated using the tight‐binding linear muffin‐tin orbital (TB‐LMTO) method. The electronic structure agrees very well with the previous calculations obtained by other methods. The hybridisation increases as we go from the C to O compounds.
B. N. Onwuagba, V. Sundararajan
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The Lorenz ratio and electron transport properties of NbO

Journal of Applied Physics, 1981
The thermal and electrical conductives of the same single and polycrystalline samples of NbO were measured over the temperature range 100–660 °K. The Wiedemann-Franz-Lorenz law is rather well obeyed in NbO; however, like Cr, there is a positive deviation from the theoretical Lorenz number.
N. Hsieh, M. E. Fine
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Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

Journal of Molecular Liquids, 2023
A. Jumabaev, U. Holikulov, H. Hushvaktov, Noureddine ISSAOUI, A. Absanov   +4 more
semanticscholar   +1 more source

Azobenzene Decorated NbO-Type Metal-Organic Framework for High-Capacity Storage of Energy Gases.

Inorganic Chemistry, 2019
Herein, a microporous NbO-type framwork (FJI-H23) that showed outstanding surface area (3740.4 m2·g-1) was fabricated by utilizing an azobenzene-derived carboxylate ligand. As anticipated, FJI-H23 can store 2.35 wt % H2 at 77 K up to 1 bar.
Pan Huang, Cheng Chen, Zixiao Hong, Jiandong Pang, Mingyan Wu, F. Jiang, M. Hong   +6 more
semanticscholar   +1 more source

AIM and NBO analyses of cation–π interaction

Journal of Molecular Structure: THEOCHEM, 2006
The nature of cation–π interaction has been investigated by carrying out high-level ab initio calculations of the complexes of (Li+, Na+, K+, H+, and NH4+) with π-systems such C2H2, C2H4 and C6H6. The interaction energies were calculated at MP2/6-311++G∗∗ level.
Afshan Mohajeri, E. Karimi
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