Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation

2021 ◽  
Vol 246 ◽  
pp. 119049
Author(s):  
Fernando M. Carvalho ◽  
Alessandra Sofia Kiametis ◽  
Alan Leone de Araújo Oliveira ◽  
Fernando Pirani ◽  
Ricardo Gargano
Keyword(s):  
Theoretical Investigation ◽  
Noble Gas ◽  
Charge Displacement

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Noble gas–selenium molecular species: A theoretical investigation of FNgSe− (Ng=He–Xe)

2009 ◽  
Vol 470 (1-3) ◽  
pp. 49-53 ◽  
Author(s):  
Stefano Borocci ◽  
Nicoletta Bronzolino ◽  
Felice Grandinetti
Keyword(s):  
Theoretical Investigation ◽  
Molecular Species ◽  
Noble Gas

Theoretical Investigation of Square-Planar MXe42+ (M = Cu, Ag, Au) Cations

2009 ◽  
Vol 62 (11) ◽  
pp. 1556 ◽  
Author(s):  
PingXia Zhang ◽  
YongFang Zhao ◽  
XiuDan Song ◽  
GuoHua Zhang ◽  
Yang Wang
Keyword(s):  
Theoretical Investigation ◽  
Electrostatic Interactions ◽  
Relativistic Effect ◽  
Noble Gas ◽  
Theoretical Estimate ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Metal Bonding ◽  
Square Planar ◽  
Doubly Charged

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.

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

2010 ◽  
Vol 114 (27) ◽  
pp. 7382-7390 ◽  
Author(s):  
Stefano Borocci ◽  
Nicoletta Bronzolino ◽  
Maria Giordani ◽  
Felice Grandinetti
Keyword(s):  
Theoretical Investigation ◽  
Noble Gas

Noble-Gas Complexes: Theoretical Investigation of Multicenter Polynuclear Species

2007 ◽  
Vol 90 (7) ◽  
pp. 1335-1352 ◽  
Author(s):  
Stefano Borocci ◽  
Nicoletta Bronzolino ◽  
Felice Grandinetti
Keyword(s):  
Theoretical Investigation ◽  
Noble Gas ◽  
Polynuclear Species

Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar)

2012 ◽  
Vol 23 (6) ◽  
pp. 1693-1710 ◽  
Author(s):  
Guoqun Liu ◽  
Yanli Zhang ◽  
Xue Bai ◽  
Fang He ◽  
Xianxi Zhang ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Noble Gas ◽  
Molecular Anions
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