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Literature DB >> 21655920

Ab initio study of MKr(n)²⁺(M = Cu, Ag, and Au, n = 1-6) clusters.

Abstract

Quantum chemical calculations of the structures and stabilities of the title series at the CCSD(T) theoretical level are performed. Laplacian, electron density deformation, electron localization function and reduced density gradient analysis are investigated to explore the nature of the interaction. The results show that a covalent contribution occurs in the Kr-M(2+) bonding.

Entities: Chemical

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Year: 2011 PMID： 21655920 DOI： 10.1007/s00894-011-1138-9

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

19 in total

1. Xenon as a complex ligand: the tetra xenono Gold(II) cation in AuXe(4)2+(Sb(2)F(11)-)(2).

Authors: S Seidel; K Seppelt
Journal: Science Date: 2000-10-06 Impact factor: 47.728

2. Low-temperature polyol synthesis of AuCuSn2 and AuNiSn2: using solution chemistry to access ternary intermetallic compounds as nanocrystals.

Authors: Brian M Leonard; Nattamai S P Bhuvanesh; Raymond E Schaak
Journal: J Am Chem Soc Date: 2005-05-25 Impact factor: 15.419

3. XeCu covalent bonding in XeCuF and XeCuCl, characterized by fourier transform microwave spectroscopy supported by quantum chemical calculations.

Authors: Julie M Michaud; Michael C L Gerry
Journal: J Am Chem Soc Date: 2006-06-14 Impact factor: 15.419

4. Interaction potentials and transport properties of coinage metal cations in rare gases.

Authors: Ahlam Yousef; Shraddha Shrestha; Larry A Viehland; Edmond P F Lee; Benjamin R Gray; Victoria L Ayles; Timothy G Wright; W H Breckenridge
Journal: J Chem Phys Date: 2007-10-21 Impact factor: 3.488

5. The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods.

Authors: Leonardo Belpassi; Ivan Infante; Francesco Tarantelli; Lucas Visscher
Journal: J Am Chem Soc Date: 2008-01-23 Impact factor: 15.419

6. Atoms-in-molecules dual parameter analysis of weak to strong interactions: behaviors of electronic energy densities versus Laplacian of electron densities at bond critical points.

Authors: Waro Nakanishi; Satoko Hayashi; Kenji Narahara
Journal: J Phys Chem A Date: 2008-12-25 Impact factor: 2.781

Ab initio study of MKr(n)²⁺(M = Cu, Ag, and Au, n = 1-6) clusters.

1. Xenon as a complex ligand: the tetra xenono Gold(II) cation in AuXe(4)2+(Sb(2)F(11)-)(2).

2. Low-temperature polyol synthesis of AuCuSn2 and AuNiSn2: using solution chemistry to access ternary intermetallic compounds as nanocrystals.

3. XeCu covalent bonding in XeCuF and XeCuCl, characterized by fourier transform microwave spectroscopy supported by quantum chemical calculations.

4. Interaction potentials and transport properties of coinage metal cations in rare gases.

5. The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods.

6. Atoms-in-molecules dual parameter analysis of weak to strong interactions: behaviors of electronic energy densities versus Laplacian of electron densities at bond critical points.

7. Relativistic model core potential study of the Au+ Xe system.

8. Revealing noncovalent interactions.

9. Rotational spectra, structures, hyperfine constants, and the nature of the bonding of KrCuF and KrCuCl.

10. Evidence for emergent chemical bonding in Au+-Rg complexes (Rg = Ne, Ar, Kr, and Xe).

Review 1. Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom.