Abstract
A density functional theory study is performed to predict the structures and stability of carbon monoxide (CO) bound EX3+ (E = C, Si, Ge, Sn, Pb; X = H, F, Cl, Br, I) complexes. The possibility of bonding through both C- and O-sides of CO is considered. Thermochemical analysis reveals that all the dissociation processes producing CO and EX3+ are endothermic in nature whereas most of the dissociation reactions are endergonic in nature at room temperature. The nature of bonding in EC/O bonds is analyzed via Wiberg bond index, natural population analysis, electron density, and energy decomposition analyses in conjunction with natural orbitals for chemical valence scheme. In comparison to CO stretching frequency ( ν∼CO) in free CO, while a red shift is noted in O-side binding, the C-side binding results in a blue shift in ν∼CO. The relative change in ν∼CO values in CO bound EX3+ complexes on changing either E or X is scrutinized and possible explanation is provided in terms of polarization in the σ- and π-orbitals and the relative strength of C→E or O→E σ-donation and E→C or E→O π-back-donation. © 2016 Wiley Periodicals, Inc.
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