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 results indicate that a base structure with one aromatic linking unit with carborane is energetically favoured. ... The role of basis set size in determining ...
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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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The method determines the radius of the localized electron orbitals of a SCES system and the Hubbard parameters U and J for the electrons and calculates the ...
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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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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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A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and ...
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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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