Chemical Physics Letters, Vol.684, 153-157, 2017
Theoretical analysis of CO interaction with second-row dicarbides C2X (X = Na-Cl)
We present our calculations based on density functional theory (DFT) to investigate the chemical reactivity of CO on second-row dicarbides, C2X with X = Na-Cl. Condensed Fukui function analyses infer the carbon atom of C2X to be the most active site for CO interaction and the fact is also supported by Mulliken charge analysis and comparatively lesser average local ionization energy for the active carbon atom. The nature of interaction has been studied using Bader's topological analysis, and large electron density at the bond critical point (BCP) (p > 0.30 a.u. with negative del(2)p) between C of C2X and C of CO indicates the C-C bonding to be shared-kind. (C) 2017 Elsevier B.V. All rights reserved.