Table 5. ETE, BDE and PAvalues in kj/mol obtained at DFT/M06-2X/6-311++Gdp level of theory.
| Bond | ||||||
|---|---|---|---|---|---|---|
| solvent | 3′‒OH | 4′‒OH | 3‒OH | 5‒OH | 7‒OH | |
| BDE | gas | 437.4486 | 404.3757 | 428.1282 | 408.2813 | 482.045 |
| DMSO | 425.1334 | 409.0267 | 412.8339 | 455.9413 | 448.4485 | |
| met | 424.5807 | 408.1406 | 412.3256 | 455.5462 | 447.6296 | |
| et | 426.3975 | 409.6214 | 414.1878 | 457.5226 | 449.1776 | |
| ETE | gas | 187.3874 | 230.2574 | 204.5535 | 264.9334 | 288.3545 |
| DMSO | 71.03632 | 84.76479 | 70.4742 | 109.9867 | 121.8466 | |
| met | 71.88619 | 86.0652 | 71.5058 | 111.107 | 122.991 | |
| et | 72.77335 | 87.4092 | 72.5809 | 112.2672 | 124.1749 | |
| PA | gas | 194.3064 | 118.3641 | 167.8202 | 180.8198 | 137.9372 |
| DMSO | -32.1049 | -61.9398 | -43.84296 | -40.2473 | -59.5993 | |
| met | -30.1416 | -60.7605 | -42.0169 | -38.3969 | -58.1967 | |
| et | -25.7523 | -57.1641 | -37.7702 | -34.1201 | -54.3730 | |