Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 8 November 2019 / Approved: 10 November 2019 / Online: 10 November 2019 (09:53:18 CET)

How to cite: Nunzi, F.; Di Erasmo, B.; Tarantelli, F.; Cappelletti, D.; Pirani, F. The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations. Preprints 2019, 2019110103 (doi: 10.20944/preprints201911.0103.v1). Nunzi, F.; Di Erasmo, B.; Tarantelli, F.; Cappelletti, D.; Pirani, F. The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations. Preprints 2019, 2019110103 (doi: 10.20944/preprints201911.0103.v1).

Abstract

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.

Subject Areas

cross sections; molecular beam scattering; charge trasfer; coupled cluster; excited states; ionization potential; electron affinity; interaction potential; stereoselectivity

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