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http://nopr.niscair.res.in/handle/123456789/30349| Title: | Influence of hydrogen bonding on the conformational stability of calix[4]crown-4 ether |
| Authors: | Kumar, Satish Mathew, K M Neelam Sahoo, P R Kumar, Arun |
| Keywords: | Conformational stability;Hydrogen bonding;Calix[4]arenes, Calix[4]crown-4 ether |
| Issue Date: | 13-Jan-2015 |
| 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. |
| Page(s): | 52-57 |
| URI: | http://hdl.handle.net/123456789/30349 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.54A(01) [January 2015] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 54A(1) 52-57_Suppl Data.pdf | Supplementary Data | 65.42 kB | Adobe PDF | View/Open |
| IJCA 54A(1) 52-57.pdf | Main Article | 135.68 kB | Adobe PDF | View/Open |
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