ArticleChemistry (Weinheim an der Bergstrasse, Germany)2021
Quantification of Noncovalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 30 citations in OpenAlex.
- Pnictogen bonding in imide derivatives for chiral folding and self-assembly.Chemical science · 2024Article
- Involvement of Arsenic Atom of AsFMolecules (Basel, Switzerland) · 2022Article
- Synthesis, Experimental and Theoretical Study of Azidochromones.Molecules (Basel, Switzerland) · 2022Article
- Comment on "The Nature of Chalcogen-Bonding-Type Tellurium-Nitrogen Interactions": Fixing the Description of Finite-Temperature Effects Restores the Agreement Between Experiment and Theory.Angewandte Chemie (International ed. in English) · 2021Article
- Quantification of Noncovalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- DFT and IsoStar Analyses to Assess the Utility of σ- and π-Hole Interactions for Crystal Engineering.Chemphyschem : a European journal of chemical physics and physical chemistry · 2021Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 2 countries.
Funding
Abstract
The noncovalent interactions between azides and oxygen-containing moieties are investigated through a computational study based on experimental findings. The targeted synthesis of organic compounds with close intramolecular azide-oxygen contacts yielded six new representatives, for which X-ray structures were determined. Two of those compounds were investigated with respect to their potential conformations in the gas phase and a possible significantly shorter azide-oxygen contact. Furthermore, a set of 44 high-quality, gas-phase computational model systems with intermolecular azide-pnictogen (N, P, As, Sb), -chalcogen (O, S, Se, Te), and -halogen (F, Cl, Br, I) contacts are compiled and investigated through semiempirical quantum mechanical methods, density functional approximations, and wave function theory. A local energy decomposition (LED) analysis is applied to study the nature of the noncovalent interaction. The special role of electrostatic and London dispersion interactions is discussed in detail. London dispersion is identified as a dominant factor of the azide-donor interaction with mean London dispersion energy-interaction energy ratios of 1.3. Electrostatic contributions enhance the azide-donor coordination motif. The association energies range from -1.00 to -5.5 kcal mol
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