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• W2474744304 abstract "In this work, we present our calculations, based on density functional theory (DFT) to explore chemical reactivity of C2X (X = K-Br) towards CO molecule. Computed condensed Fukui function (f-) reveals the carbon atom of C2X (X = K-Br) to be the most active site for the CO interaction. This fact is also confirmed by the comparatively lesser average local ionization energy (I(r)¯) for the active carbon atom. Bader’s topological parameters such as electron density ρ > 0.30 a.u. with negative ∇2ρ and HBCP (total energy density) at the bond BCP of the carbon atoms of both C2X (X = K-Br) and CO infers the CO interaction in all the cases to be of shared-kind." @default.
• W2474744304 created "2016-07-22" @default.
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• W2474744304 date "2016-08-01" @default.
• W2474744304 modified "2023-09-23" @default.
• W2474744304 title "Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction: Fukui function and topological analyses" @default.
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• W2474744304 doi "https://doi.org/10.1016/j.cplett.2016.06.053" @default.
• W2474744304 hasPublicationYear "2016" @default.
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