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.

scholarly journals The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4274 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Dynamic Simulations ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas–dihalogen molecule (Ng–X2) systems, focusing on the nature, range, and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng–X2 adducts were characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng–X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamic simulations in Ng–X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

2011 ◽  
Vol 11 (10) ◽  
pp. 4279-4283 ◽  
Author(s):  
David Cappelletti ◽  
Pietro Candori ◽  
Fernando Pirani ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Beam ◽  
Halogen Bonds ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement

scholarly journals The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations

2019 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
Dynamics Simulations ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas – dihalogen molecule (Ng-X2) systems, focusing on the nature, range and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng-X2 adducts have been characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng-X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamics simulations in Ng-X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

scholarly journals Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

2006 ◽  
Vol 125 (13) ◽  
pp. 133111 ◽  
Author(s):  
David Cappelletti ◽  
Alessandra F. A. Vilela ◽  
Patricia R. P. Barreto ◽  
Ricardo Gargano ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Beam ◽  
Rare Gases ◽  
Molecular Beam Scattering ◽  
Beam Scattering

H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

2015 ◽  
Vol 17 (45) ◽  
pp. 30613-30623 ◽  
Author(s):  
David Cappelletti ◽  
Alessio Bartocci ◽  
Federica Frati ◽  
Luiz F. Roncaratti ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Molecular Beam ◽  
Electron Density Redistribution ◽  
Transfer Effects

Electron density redistribution upon the formation of the water–methane complex arises from polarisation and charge transfer effects.

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