1,2,4-Oxadiazole Ring as the Halogen-Bond Acceptor: The Case Study of Dibenzoiodolium 1,2,4-Oxadiazolates DOI
Artem V. Semenov, Sergey V. Baykov, Irina I. Fedorova

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

Three dibenzoiodolium 3-aryl-1,2,4-oxadiazolates (4a–c) were synthesized and characterized by 1H 13C{H} NMR as well HRMS in both positive negative modes. The solid-state structures of these compounds determined X-ray diffraction. Two them obtained isostructural monohydrates (4a·H2O 4b·H2O), whereas the third structure (4c) represents a monocomponent system. In case 4c, I···N halogen bonding (HaB) involving N4 atom heterocyclic anion was identified, which is first report on 1,2,4-oxadiazole ring acting HaB acceptor. Moreover, all structures, strong I···O HaBs between iodine(III) center exocyclic oxygen 1,2,4-oxadiazolate revealed, including rare example bifurcate I···(O,O) with two different anions (4c). DFT calculations using periodic boundary conditions confirmed existence nature interactions.

Language: Английский

Halonium and Chalconium Salt-Catalyzed Schiff Condensation: Kinetics and DFT Insights into Organocatalyst Activity Parameters DOI
Alexandra A. Sysoeva, Yana V. Safinskaya, Mikhail V. Il’in

et al.

Organic & Biomolecular Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Chalconium and halonium salts catalyze Schiff condensation. Kinetic data DFT calculations show that the catalytic activity correlates with maximum electrostatic potential on σ-holes, whereas other factors are less significant.

Language: Английский

Citations

0
Spodium Bonding to Dicoordinated Group 12 Atoms DOI
Akhtam Amonov, Steve Scheiner

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 28, 2024

DFT calculations consider the interactions between linear MR

Language: Английский

Citations

0
1,2,4-Oxadiazole Ring as the Halogen-Bond Acceptor: The Case Study of Dibenzoiodolium 1,2,4-Oxadiazolates DOI
Artem V. Semenov, Sergey V. Baykov, Irina I. Fedorova

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

Three dibenzoiodolium 3-aryl-1,2,4-oxadiazolates (4a–c) were synthesized and characterized by 1H 13C{H} NMR as well HRMS in both positive negative modes. The solid-state structures of these compounds determined X-ray diffraction. Two them obtained isostructural monohydrates (4a·H2O 4b·H2O), whereas the third structure (4c) represents a monocomponent system. In case 4c, I···N halogen bonding (HaB) involving N4 atom heterocyclic anion was identified, which is first report on 1,2,4-oxadiazole ring acting HaB acceptor. Moreover, all structures, strong I···O HaBs between iodine(III) center exocyclic oxygen 1,2,4-oxadiazolate revealed, including rare example bifurcate I···(O,O) with two different anions (4c). DFT calculations using periodic boundary conditions confirmed existence nature interactions.

Language: Английский

Citations

0