Premium
Structure, stability, and nature of bonding in carbon monoxide bound EX 3 + complexes (E = group 14 element; X = H, F, Cl, Br, I)
Author(s) -
Ghara Manas,
Pan Sudip,
Kumar Anand,
Merino Gabriel,
Chattaraj Pratim K.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24446
Subject(s) - carbon monoxide , group (periodic table) , main group element , chemistry , element (criminal law) , crystallography , stability (learning theory) , carbon fibers , computational chemistry , stereochemistry , materials science , organic chemistry , composite number , transition metal , computer science , catalysis , machine learning , political science , law , composite material
A density functional theory study is performed to predict the structures and stability of carbon monoxide (CO) boundEX 3 +(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 andEX 3 +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 ∼C O) in free CO, while a red shift is noted in O‐side binding, the C‐side binding results in a blue shift inν ∼C O. The relative change inν ∼C Ovalues in CO boundEX 3 +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.