Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)

Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)

© 2016 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 24 vom: 15. Sept., Seite 2202-11
1. Verfasser: Ghara, Manas (VerfasserIn)
Weitere Verfasser: Pan, Sudip, Kumar, Anand, Merino, Gabriel, Chattaraj, Pratim K
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't density functional theory energy decomposition analysis stretching frequency σ-donation and π-back-donation
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520 |a 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 EC/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 CO 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 
650 4 |a Journal Article 
650 4 |a Research Support, Non-U.S. Gov't 
650 4 |a density functional theory 
650 4 |a energy decomposition analysis 
650 4 |a stretching frequency 
650 4 |a σ-donation and π-back-donation 
700 1 |a Pan, Sudip  |e verfasserin  |4 aut 
700 1 |a Kumar, Anand  |e verfasserin  |4 aut 
700 1 |a Merino, Gabriel  |e verfasserin  |4 aut 
700 1 |a Chattaraj, Pratim K  |e verfasserin  |4 aut 
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