Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed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)

A peer-reviewed article of this Preprint also exists.

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. Molecules 2019, 24, 4274. 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. Molecules 2019, 24, 4274.

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.

Keywords

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

Subject

Chemistry and Materials Science, Physical Chemistry

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