Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe‐Xe bond

The structures, stabilities, and bonding mechanism of the square-planar doubly charged MXe42+ (M = Cu, Ag, Au) cations have been investigated at the UB3LYP and UMP2 theoretical levels. At the best theoretical estimate, the M–Xe bond lengths are calculated to be 266.2, 273.6, and 273.8 pm, and the corresponding binding energies with respect to M2+ and four xenon atoms are 771.49, 820.57, and 908.47 kJ mol–1, respectively, along the series Cu – Ag – Au. Owing to an unusually high relativistic effect, gold evidently tends to be strongly bonded to the noble gas atoms in comparison with copper and silver. The electrostatic interactions play an important role in divalent noble-gas–noble-metal bonding. Apart from CuXe42+, the square-planar MXe42+ cations are stable enough to be prepared in experiments.

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Cationic Noble Gas Hydrides: A Theoretical Investigation of Dinuclear HNgFNgH+(Ng = He−Xe)

The Journal of Physical Chemistry A ◽

10.1021/jp102018n ◽

2010 ◽

Vol 114 (27) ◽

pp. 7382-7390 ◽

Cited By ~ 26

Author(s):

Stefano Borocci ◽

Nicoletta Bronzolino ◽

Maria Giordani ◽

Felice Grandinetti

Keyword(s):

Theoretical Investigation ◽

Noble Gas

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Structure and stability of (NSF)2, (NSCl)2 and (NSF)3. A theoretical investigation

Chemical Physics ◽

10.1016/0301-0104(86)85053-4 ◽

1986 ◽

Vol 107 (1) ◽

pp. 1-7 ◽

Cited By ~ 4

Author(s):

Reinhart Ahlrichs ◽

Claus Ehrhardt

Keyword(s):

Theoretical Investigation ◽

Structure And Stability

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Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase

Journal of Chemistry ◽

10.1155/2013/362894 ◽

2013 ◽

Vol 2013 ◽

pp. 1-8 ◽

Cited By ~ 4

Author(s):

Melissa S. Caetano ◽

Teodorico C. Ramalho ◽

Tales G. Vieira ◽

Arlan da Silva Gonçalves ◽

Daiana T. Mancini ◽

...

Keyword(s):

Dipole Moment ◽

Gas Phase ◽

Charge Distribution ◽

Theoretical Investigation ◽

Ground State ◽

Electrostatic Interactions ◽

Water Molecules ◽

Structure And Stability ◽

Bonding Structure ◽

Small Dipole

Structure and stability of clusters in the ground state were analyzed at the theoretical and experimental levels. Our experimental and theoretical findings showed that the clusters in gas phase tend to form mainly planar rings of four members. The symmetry and the small dipole moment in these specific configurations suggested that their stability could be associated with an alignment of the water molecules, maximizing attractive electrostatic interactions caused by changes in the charge distribution of the clusters.

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