Table 4 Interaction energy (kcal/mol) of trans- and cis- [AzoC2DMEA]Br with nH2O (0 ≤ n ≤ 5)
From: Theoretical study on the alkyl chain length impact of azobenzene-based photoresponsive ionic liquids
∆E1,trans | ∆E1,cis | ∆E2,trans | ∆E2,cis | ∆E2,trans/n | ∆E2,cis/n | |
|---|---|---|---|---|---|---|
[AzoC2DMEA]Br | -100.12 | -100.81 | 0 | 0 | - | - |
[AzoC2DMEA]Br-H2O | -116.85 | -117.56 | -16.73 | -16.75 | -16.73 | -16.75 |
[AzoC2DMEA]Br-2H2O | -130.08 | -130.78 | -29.96 | -29.97 | -14.98 | -14.99 |
[AzoC2DMEA]Br-3H2O | -147.30 | -148.05 | -47.18 | -47.24 | -15.73 | -15.75 |
[AzoC2DMEA]Br-4H2O | -155.56 | -156.94 | -55.45 | -56.13 | -13.86 | -14.03 |
[AzoC2DMEA]Br-5H2O | -165.45 | -166.57 | -65.34 | -65.76 | -13.07 | -13.15 |