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- W3040983468 abstract "Wereport a study of the structure and bonding of a transition-metal-dopedboron cluster, MnB6–, using high-resolutionphotoelectron imaging and quantum chemical calculations. Vibrationallyresolved photoelectron spectra indicate a significant geometry changebetween the anionic and neutral ground states of MnB6.The electron affinity of MnB6 is measured to be 2.4591(5)eV, and vibrational frequencies for five of its vibrational modeswere determined. The experimental data are combined with theoreticalcalculations to determine the structure and bonding of MnB6–, which is found to be planar with a B-centeredhexagonal structure (C2v symmetry) and a quintet spin state (5A2).Nuclear-independent chemical shift calculations indicate that MnB6– is aromatic. Molecular orbital analysesreveal that MnB6– contains three πorbitals, one of which is singly occupied. Hence, MnB6– can be considered as an open-shell metallaboron analogof 3d metallabenzenes." @default.
- W3040983468 created "2020-07-16" @default.
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- W3040983468 date "2020-03-24" @default.
- W3040983468 modified "2023-09-26" @default.
- W3040983468 title "MnB6–: An Open-ShellMetallaboron Analog of 3d Metallabenzenes" @default.
- W3040983468 doi "https://doi.org/10.1021/acs.jpca.0c00949.s001" @default.
- W3040983468 hasPublicationYear "2020" @default.
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