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http://nopr.niscpr.res.in/handle/123456789/33906| Title: | Dissociation dynamics of host-guest interaction between substituted calix[4]- arene and 4-chloronitrobenzene |
| Authors: | Kumar, Ashok Sharma, Pratibha Sharma, Pawan Kumar Ahuja, Monika Matisz, Gergely Kollar, Laszlo Kunsagi-Mate, Sandor |
| Keywords: | Supramolecular chemistry;Host-Guest interactions;Density functional calculations;Calix[4]arene;Molecular dynamics |
| Issue Date: | 20-Mar-2016 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The inclusion complexation of upper rim substituted calix[4]arene with neutral 4-chloronitrobenzene has been studied by quantum-chemical and spectrophotometric measurements. The effect of varying temperature on the formation versus dissociation of the host-guest complex has been investigated. The formation of stable host-guest complexes is determined using DFT/B3LYP/ 6-311G(d) level of theory. The π-π interaction based dissociation dynamics of the host-guest complex has been studied. In the host-guest interaction, a 1:1 complex stoichiometry is observed. The low activation energy of dissociation, obtained from the MD simulations, indicates that the complex formation equilibrium is thermodynamically controlled. |
| Page(s): | 304-308 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.55A(03) [March 2016] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 55A(3) 304-308_Suppl Data.pdf | Supplementary Data | 59.15 kB | Adobe PDF | View/Open |
| IJCA 55A(3) 304-308.pdf | Main Article | 184.3 kB | Adobe PDF | View/Open |
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