Book ChapterDOI
A combined theoretical and CSD perspective on σ-hole interactions with tetrels, pnictogens, chalcogens, halogens, and noble gases
Rosa M. Gomila,Tiddo J. Mooibroek,Antonio Frontera +2 more
- pp 119-155
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TLDR
In this paper, the similarities and differences among tetrel, pnictogen, chalcogen, halogen, and noble gas bonding σ-hole interactions are analyzed.Abstract:
Compounds incorporating elements belonging to groups 14–18 as electron-deficient sites are capable to establish directional interactions with a variety of Lewis bases (e.g., lone pairs, π-clouds, anions). These noncovalent interactions are usually named as σ/π-hole tetrel (group 14), pnictogen (group 15), chalcogen (group 16), halogen (group 17), and noble gas (or aerogen) bonding (group 18). In general, σ/π-hole interactions offer differentiating energetic and geometric features, and we focus on σ-hole interactions. The differentiating features depend first and foremost on the group and row of the Periodic Table that the element belongs to and can be tuned by its chemical context. This chapter combines insights from theory with solid-state structure evidence to emphasize the similarities and differences among tetrel, pnictogen, chalcogen, halogen, and noble gas bonding σ-hole interactions.read more
Citations
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Journal ArticleDOI
On the Importance of σ–Hole Interactions in Crystal Structures
Antonio Frontera,Antonio Bauzá +1 more
TL;DR: In this article, a review of σ-hole interactions with electron-rich species is presented, where the main group element behaves as a Lewis base (from one to three available lone pairs, respectively), thus presenting a dual character.
Journal ArticleDOI
On the Importance of Pnictogen and Chalcogen Bonding Interactions in Supramolecular Catalysis.
Antonio Frontera,Antonio Bauzá +1 more
TL;DR: Several examples of the application of pnictogen (Pn) and chalcogen (Ch) bonding interactions in organocatalytic processes are gathered, backed up with Molecular Electrostatic Potential surfaces of model systems as mentioned in this paper.
Journal ArticleDOI
Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations
Antonio Frontera,Antonio Bauzá +1 more
TL;DR: In this article , the ability of metal coordinated Chalcogen (Ch) atoms to undergo chalcogen bonding (ChB) interactions has been evaluated at the PBE0-D3/def2-TZVP level of theory.
Journal ArticleDOI
σ‐Hole intermolecular interactions between carbon oxides and dihalogens: Ab‐initio investigations
TL;DR: In this paper , quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between COn(n = 1 or 2) and dihalogen molecules XY (X = F, Cl, Br, I and Y = Cl, B, I, I) and highly accurate allelectron data, estimated by CCSD(T) calculations, were used to benchmark the different levels of computational methods with the objective of finding the best accuracy/computational cost.
References
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