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Open AccessArticle

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

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Dipartimento di Chimica, Biologia e Biotecnologie, via Elce di Sotto 8, I-06123 Perugia, Italy
2
Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNR-SCITEC), via Elce di Sotto, I-06123 Perugia, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Gianluca Ciancaleoni
Molecules 2019, 24(23), 4274; https://doi.org/10.3390/molecules24234274
Received: 8 November 2019 / Revised: 21 November 2019 / Accepted: 21 November 2019 / Published: 23 November 2019
(This article belongs to the Special Issue Halogen Bonds: Combining Experiment and Theory)
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. View Full-Text
Keywords: cross sections; molecular beam scattering; charge transfer; coupled cluster; excited states; ionization potential; electron affinity; interaction potential; stereoselectivity cross sections; molecular beam scattering; charge transfer; coupled cluster; excited states; ionization potential; electron affinity; interaction potential; stereoselectivity
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MDPI and ACS Style

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. https://doi.org/10.3390/molecules24234274

AMA Style

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(23):4274. https://doi.org/10.3390/molecules24234274

Chicago/Turabian Style

Nunzi, Francesca; Di Erasmo, Benedetta; Tarantelli, Francesco; Cappelletti, David; Pirani, Fernando. 2019. "The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations" Molecules 24, no. 23: 4274. https://doi.org/10.3390/molecules24234274

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