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The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor
Open AccessFeature PaperReview

Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

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Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, via Giuseppe Moruzzi 13, 56124 Pisa, Italy
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Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di Sotto 8, I-06123 Perugia, Italy
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Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” del CNR (SCITEC-CNR), via Elce di Sotto 8, I-06123 Perugia, Italy
*
Author to whom correspondence should be addressed.
Molecules 2020, 25(2), 300; https://doi.org/10.3390/molecules25020300
Received: 19 December 2019 / Revised: 8 January 2020 / Accepted: 9 January 2020 / Published: 11 January 2020
(This article belongs to the Special Issue Halogen Bonds: Combining Experiment and Theory)
Theoretical bonding analysis is of prime importance for the deep understanding of the various chemical interactions, covalent or not. Among the various methods that have been developed in the last decades, the analysis of the Charge Displacement function (CD) demonstrated to be useful to reveal the charge transfer effects in many contexts, from weak hydrogen bonds, to the characterization of σ hole interactions, as halogen, chalcogen and pnictogen bonding or even in the decomposition of the metal-ligand bond. Quite often, the CD analysis has also been coupled with experimental techniques, in order to give a complete description of the system under study. In this review, we focus on the use of CD analysis on halogen bonded systems, describing the most relevant literature examples about gas phase and condensed phase systems. Chemical insights will be drawn about the nature of halogen bond, its cooperativity and its influence on metal-ligand bond components. View Full-Text
Keywords: halogen bond; bond analysis; non-covalent interactions halogen bond; bond analysis; non-covalent interactions
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MDPI and ACS Style

Ciancaleoni, G.; Nunzi, F.; Belpassi, L. Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds. Molecules 2020, 25, 300.

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