Abstract
The conformational characteristics of calix[4]crown-4 ether have been studied using different quantum mechanical methods. The structures optimized by the HF/6-31G(d), B3LYP/6-31G(d)/6-311G(d), MPW1B95/6-31G(d), MPW1PW91/6-31G(d) and M062X methods. The relative stability of different conformers follow the order: cone > partial-cone > 1,3-alternate. Short O-H⋯π and intramolecular hydrogen bonds are observed in different conformers of calix[4]crown-4 ether. The relative stability of different conformers is dependent on the number and strength of intramolecular non-covalent interactions.
| Original language | English |
|---|---|
| Pages (from-to) | 52-57 |
| Number of pages | 6 |
| Journal | Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry |
| Volume | 54A |
| Issue number | 1 |
| State | Published - 1 Jan 2015 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2015, Scientific Publishers. All rights reserved.
Keywords
- Calix[4]arenes
- Calix[4]crown-4 ether
- Conformational stability
- Hydrogen bonding
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