+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

How strong is the interaction between a noble gas atom and a noble metal atom in the insertion compounds MNgF (M=Cu and Ag, and Ng=Ar, Kr, and Xe)?



How strong is the interaction between a noble gas atom and a noble metal atom in the insertion compounds MNgF (M=Cu and Ag, and Ng=Ar, Kr, and Xe)?



Journal of Chemical Physics 124(12): 124304



Ab initio molecular orbital calculations have been carried out to investigate the structure and the stability of noble gas insertion compounds of the type MNgF (M=Cu and Ag, and Ng=Ar, Kr, and Xe) through second order Moller-Plesset perturbation method. All the species are found to have a linear structure with a noble gas-noble metal bond, the distance of which is closer to the respective covalent bond length in comparison with the relevant van der Waals limit. The dissociation energies corresponding to the lowest energy fragmentation products, MF+Ng, have been found to be in the range of -231 to -398 kJ/mol. The respective barrier heights pertinent to the bent transition states (M-Ng-F bending mode) are quite high for the CuXeF and AgXeF species, although for the Ar and Kr containing species the same are rather low. Nevertheless the M-Ng bond length in MNgF compounds reported here is the smallest M-Ng bond ever predicted through any experimental or theoretical investigation, indicating strongest M-Ng interaction. All these species (except AgArF) are found to be metastable in their respective potential energy surface, and the dissociation energies corresponding to the M+Ng+F fragments have been calculated to be 30.1-155.3 kJ/mol. Indeed, in the present work we have demonstrated that the noble metal-noble gas interaction strength in MNgF species (with M=Cu and Ag, and Ng=Kr and Xe) is much stronger than that in NgMF systems. Bader's [Atoms in molecules-A Quantum Theory (Oxford University Press, Oxford, 1990)] topological theory of atoms in molecules (AIM) has been employed to explore the nature of interactions involved in these systems. Geometric as well as energetic considerations along with AIM results suggest a partial covalent nature of M-Ng bonds in these systems. The present results strengthen our earlier work and further support the proposition on the possibility of experimental identification of this new class of insertion compounds of noble gas atoms containing noble gas-noble metal bond.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 049247720

Download citation: RISBibTeXText

PMID: 16599671

DOI: 10.1063/1.2173991


Related references

Insertion of noble-gas atom (Kr and Xe) into noble-metal molecules (AuF and AuOH): are they stable?. Journal of Chemical Physics 123(7): 074323, 2005

Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom. Chemistryopen 8(2): 173-187, 2019

Spin-rotation interaction of noble-gas alkali-metal atom pairs. Physical Review Letters 54(17): 1921-1924, 1985

Influence of insertion of a noble gas atom on halogen bonding in H2OXCCNgF and H3NXCCNgF (X. Structural Chemistry 24(1): 25-31, 2013

Light absorption during alkali atom-noble gas atom interactions at thermal energies: a quantum dynamics treatment. Journal of Chemical Physics 125(15): 154313, 2006

Formation of noble-gas hydrides and decay of solvated protons revisited: diffusion-controlled reactions and hydrogen atom losses in solid noble gases. Physical Chemistry Chemical Physics 10(5): 692-701, 2008

Noble-Metal-Free Single-Atom Catalysts CuAl 4 O 7-9 - for CO Oxidation by O 2. Angewandte Chemie 57(34): 10989-10993, 2018

The dynamics of noble metal atom penetration through methoxy-terminated alkanethiolate monolayers. Journal of the American Chemical Society 126(12): 3954-3963, 2004

A fully coherent electron beam from a noble-metal covered W(111) single-atom emitter. Nanotechnology 20(11): 115401, 2009

Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom. Chemistry 24(12): 2879-2887, 2018

Single non-noble-metal cobalt atom stabilized by pyridinic vacancy graphene: An efficient catalyst for CO oxidation. Journal of Molecular Catalysis A: Chemical 417: 28-35, 2016

Theoretical Study of Chemical Binding of Noble Gas Atom and Transition Metal Complexes:NgNiCO,NgNiN2,NgCoCO (Ng= HeXe). Monatshefte für Chemie - Chemical Monthly 136(6): 1087-1106, 2005

Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters. Acs Nano 7(2): 1542-1557, 2013

Exotic species with explicit noble metal-noble gas-noble metal linkages. Physical Chemistry Chemical Physics 20(7): 5036-5045, 2018

Barrierless growth of precursor-free, ultrafast laser-fragmented noble metal nanoparticles by colloidal atom clusters - A kinetic in situ study. Journal of Colloid and Interface Science 463: 299-307, 2016