On the bonding nature of noble gas compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)

Autor:	Anyong Li, Si Yuan Xian, Di Hao Tan
Rok vydání:	2021
Předmět:	Chemistry Atoms in molecules Noble gas Electron localization function Lewis structure Metal symbols.namesake Atomic orbital visual_art visual_art.visual_art_medium symbols Physical chemistry Physical and Theoretical Chemistry Wave function Neutral molecule
Zdroj:	Chinese Journal of Chemical Physics. 34:297-308
ISSN:	2327-2244 1674-0068
DOI:	10.1063/1674-0068/cjcp2009174
Popis:	The structure and stability of the compounds MRg+ and MRgF (Rg=Ar, Kr, and Xe; M=Co, Rh, and Ir) were investigated using the B3LYP, MP2, MP4(SDQ) and CCSD(T) methods. We reported the geometry, vibrational frequencies and thermodynamics properties of these compounds. A series of theoretical methods on the basis of wavefunction analysis, including natural bond orbitals, atoms in molecules, electron localization function, and energy decomposition analysis, were performed to explore bonding nature of the M−Rg and Rg−F bonds. These bonds are mainly noncovalent, the metal weakly interacts with Rg in MRg+, but their interaction is much stronger in MRgF. The neutral molecule MRgF can be well described by the Lewis structure [MRg]+F−.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7308e676cc0715ade2318a116a83c354 https://doi.org/10.1063/1674-0068/cjcp2009174 Zobrazit plný text záznamu