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Pi-systems as simultaneous hydride and hydrogen bond acceptors
Ibon Alkorta1, Fernando Blanco, Jose Elguero
1Instituto de Química Médica, CSIC, Madrid, Spain. ibon@iqm.csic.es
This study reveals stable hydride bond complexes with C2F4 and C2(CN)4, showing electron transfer. Ternary complexes with hydrogen fluoride exhibit cooperative stabilization effects.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Supramolecular Chemistry
Background:
- Hydrogen bonding plays a crucial role in molecular interactions.
- Electron-deficient alkenes like tetrafluoroethylene (C2F4) and tetracyanoethylene (C2(CN)4) are important in various chemical processes.
Purpose of the Study:
- To theoretically investigate the formation and stability of hydride bond complexes with C2F4 and C2(CN)4.
- To explore the influence of additional hydrogen bond donors on these complexes.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Ab initio methods up to the MP2/aug-cc-pVTZ level.
Main Results:
- Stable hydride bond complexes were formed, with electron transfer from hydride to C2F4 and C2(CN)4.
- Ternary complexes involving hydrogen fluoride demonstrated significant stabilization.
- Cooperative effects were observed in ternary complexes due to hydride interactions with the pi-system.
Conclusions:
- Hydride bonds can form stable complexes with electron-deficient alkenes.
- Ternary complex formation exhibits cooperativity, enhancing stability.
- These findings contribute to understanding non-covalent interactions in chemical systems.
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