Quantification of Non-covalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts.

Quantification of Non-covalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts. Chemistry. 2020 Oct 20;: Authors: Bursch M, Kunze L, Vibhute AM, Hansen A, Sureshan KM, Jones PG, Grimme S, Werz DB Abstract The non-covalent interaction between azide and oxygen containing moieties is investigated by a computational study based on  experimental findings. 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 short 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 is compiled and investigated by semi-empirical quantum mechanical methods, density functional approximations and wave function theory. A local energy decomposition analysis is applied to study the nature of the non-covalent 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 energyinteraction energy ratios of 1.3. Electrostatic contributions enhance the azide-donor coordination motif. The associat...
Source: Chemistry - Category: Chemistry Authors: Tags: Chemistry Source Type: research
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