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• W2140388398 abstract "The PF6−n(R)n− superhalogen anions (where R = CH3, C2H5 and n = 1–6) were investigated at the ab initio OVGF/6-311++G(3df,3pd)//MP2/6-311++G(d,p) level of theory and their electronic and thermodynamic stabilities were compared to those of the reference PF6− system. It is demonstrated that (1) the presence of six substituents bound to the phosphorus atom is an important factor that enables the stability of the PF6−n(R)n− anions; (2) subsequent replacement of the fluorine ligands with alkyl R groups in the PF6− superhalogen anion results in a substantial electronic stability decrease (by 2.38–6.74 eV); (3) when the certain number of alkyl substituents is achieved, the PF6−n(R)n− anions become thermodynamically unstable." @default.
• W2140388398 created "2016-06-24" @default.
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• W2140388398 date "2014-05-06" @default.
• W2140388398 modified "2023-09-25" @default.
• W2140388398 title "The PF₆₋<i>_n</i>(R)<i>_n</i>⁻anions (R = CH₃, C₂H₅;<i>n</i>= 0–6): the dependence of the electronic stability on the number of non-electronegative alkyl ligands" @default.
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• W2140388398 doi "https://doi.org/10.1080/00268976.2014.913814" @default.
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