Effect of cation–π interaction on lithium and halogen bonds: a comparative study
| Autor: | Mehdi D. Esrafili, Nafiseh Mohammadirad |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Halogen bond
Biophysics chemistry.chemical_element Cooperative binding Charge (physics) Interaction energy Condensed Matter Physics Crystallography chemistry Ab initio quantum chemistry methods Computational chemistry Halogen Lithium Physical and Theoretical Chemistry Molecular Biology Natural bond orbital |
| Zdroj: | Molecular Physics. 113:711-718 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2014.970594 |
| Popis: | Ab initio calculations have been performed to study the complex of M+–PhX–NCY (M = Li, Na; X = Li, Br and Y = H, OH and NH2). The aim is to compare the mutual cooperative effects between cation–π and lithium/halogen interactions. These effects are studied in terms of geometric and energetic properties, 15N chemical shielding parameters, molecular electrostatic potentials and natural bond orbital analyses. A positive cooperativity is observed on introduction of a cation–π interaction to the PhLi–NCY and PhBr–NCY dyads. The cation–π interaction has an enhancing effect on the halogen bond interaction energy, making it increased by152%–233%, whereas that of lithium bond interaction by 18%–22%. The enhancing mechanism is analysed in views with the atomic charges, charge transfer and electrostatic potentials. |
| Databáze: | OpenAIRE |
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