Table 4. Equilibrium Structure of 8-Hydroxyquinolinea.
| SEb | SEc | rev-DSDb | rev-DSD + NanoLegob | |
|---|---|---|---|---|
| C2N | 1.3151(13) | 1.3194(14) | 1.3179 | 1.3156 |
| C2C3 | 1.4134(14) | 1.4134(13) | 1.4139 | 1.4117 |
| C3C4 | 1.3697(13) | 1.3754(10) | 1.3738 | 1.3711 |
| C4C10 | 1.4139(17) | 1.4094(20) | 1.4155 | 1.4128 |
| C9C10 | 1.4159(14) | 1.4224(12) | 1.4180 | 1.4158 |
| C5C10 | 1.4150(18) | 1.4183(19) | 1.4171 | 1.4153 |
| C5C6 | 1.3713(16) | 1.3774(15) | 1.3756 | 1.3720 |
| C6C7 | 1.4110(14) | 1.4124(17) | 1.4136 | 1.4138 |
| C7C8 | 1.3712(14) | 1.3774(12) | 1.3758 | 1.3722 |
| C8O | 1.34717(78) | 1.3461(15) | 1.3498 | 1.3463 |
| OH | 0.9658(13) | 0.9751(40) | 0.9736 | 0.9703 |
| C3H14fixed | 1.0775 | 1.1000 | 1.0828 | 1.0775 |
| C4H15fixed | 1.0818 | 1.1003 | 1.0847 | 1.0818 |
| C5H16fixed | 1.0807 | 1.1003 | 1.0838 | 1.0807 |
| C6H17fixed | 1.0810 | 1.0999 | 1.0837 | 1.0810 |
| C7H18fixed | 1.0788 | 1.0999 | 1.0827 | 1.0788 |
| NC2C3 | 123.414(42) | 123.30(10) | 123.418 | 123.378 |
| C2C3C4 | 119.130(28) | 119.200(70) | 119.147 | 119.157 |
| C3C4C10 | 119.541(56) | 119.500(80) | 119.520 | 119.500 |
| C4C10C9 | 116.52(16) | 116.64(12) | 116.54 | 116.55 |
| C5C10C9 | 119.43(16) | 119.16(15) | 119.35 | 119.35 |
| C6C5C10 | 119.436(62) | 119.49(13) | 119.452 | 119.481 |
| C5C6C7 | 121.707(28) | 121.80(13) | 121.737 | 121.751 |
| C6C7C8 | 119.783(50) | 119.80(10) | 119.777 | 119.607 |
| C9C8O | 118.33(10) | 118.690(70) | 118.555 | 118.539 |
| C8OH | 105.545(51) | 105.50(18) | 105.326 | 105.299 |
| H13C2C3fixed | 119.969 | 119.00 | 120.019 | 119.969 |
| H14C3C4fixed | 121.315 | 120.69 | 121.255 | 121.315 |
| H15C4C5fixed | 119.502 | 118.611 | 119.502 | 119.502 |
| H16C5C6fixed | 121.009 | 120.86 | 121.006 | 121.09 |
| H17C6C7fixed | 118.629 | 118.99 | 118.605 | 118.629 |
| H18CC8fixed | 119.418 | 120.65 | 119.394 | 119.418 |
a
Bond lengths in Å and angles in °. Figures in parentheses are standard deviations in the units of the last significant digits.
b
This work.
c
From ref (81).