Optimized geometries of orthocarborane-based model compounds calculated using DFT at the B3LYP/6-31G(d,p) level of theory (B = pink, C = grey, H = white). Atom ...
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The decrease in band gap from density functional theory (DFT) calculations for an increasing length of the pyridine linear chains linking the closo-carboranes.
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(a) Molecular structure of uncross-linked ortho-carborane (B10C2H12) with the three corresponding boron chemical environments labeled, (b) proposed ...
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Dec 1, 2021 · An alternative method is based on the Ni-catalyzed cross-coupling reactions of aryl iodides with carboranyl Grig- nard reagents. In this way, ...
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Guided by this insight, we developed a facile two‐step thermal shock method to prepare PdCu alloy electrocatalysts for DMC. Remarkably, the predicted Pd3Cu ...
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Apr 27, 2024 · The mechanism was modeled by DFT computations implying a concerted transition state and analyzing the photophysical properties revealed high ...
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Here, we present composites and materials that can be prepared starting with boron hydride cluster compounds (decaborane, decahydro-closo-decaborate and ...
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May 19, 2016 · Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes.
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