Structure, stability, and nature of bonding in carbon monoxide bound urn: x-wiley: 01928651: media: jcc24446: jcc24446-math-0001 complexes (E= group 14 element; X= H, F, Cl, Br, I)

摘要: A density functional theory study is performed to predict the structures and stability of carbon monoxide (CO) bound urn:x-wiley:01928651:media:jcc24446:jcc24446-math-0002 (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 urn:x-wiley:01928651:media:jcc24446:jcc24446-math-0003 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 ( urn:x-wiley:01928651:media:jcc24446:jcc24446-math-0004) in free CO, while a …