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

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 wa

SUBMITTER: Bursch M 

PROVIDER: S-EPMC7986704 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature