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• W2058880010 abstract "Structural and thermochemical aspects of the FeS2+ cation are examined by different mass spectrometric methods and ab initio calculations using density functional theory. Accurate threshold measurements provide thermochemical data for FeS+, FeS2+, and FeCS+, i.e., D0(Fe+−S) = 3.06 ± 0.06 eV, D0(SFe+−S) = 3.59 ± 0.12 eV, D0(Fe+−S2) = 2.31 ± 0.12 eV, and D0(Fe+−CS) = 2.40 ± 0.12 eV. Fortunate circumstances allow a refinement of the data for FeS+ by means of ion/molecule equilibria, and the resulting D0(Fe+−S) = 3.08 ± 0.04 eV is among the most precisely known binding energies of transition-metal compounds. The present results agree with previous experimental findings and also corroborate the computed data for FeS+ and FeS2+. Ab initio calculations predict a sextet ground state (6A1) for FeS2+ with a cyclic structure. The presence of S−S and Fe−S bonds accounts for the fact that not only reactions involving the disulfur unit but also sulfur-atom transfer can occur. In contrast, the FeS2- anion is an acyclic iron disulfide. In the gas phase, neutral FeS2 may adopt either acyclic or cyclic structures, which are rather close in energy according to the calculations." @default.
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• W2058880010 date "1999-06-30" @default.
• W2058880010 modified "2023-10-03" @default.
• W2058880010 title "On the Structural Dichotomy of Cationic, Anionic, and Neutral FeS₂" @default.
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• W2058880010 doi "https://doi.org/10.1021/ic990241b" @default.
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