Table 6:
Stabilisation energy and important geometric properties
for the CO2:CH3OH complexes.
Intensities (km mol-1) are in parentheses.
| |
Distance |
Angle |
Energy |
In plane mode |
OOP mode |
Split |
| |
(Å) |
(deg) |
(kcal mol-1) |
(cm-1) |
(cm-1) |
(cm-1) |
| Vertical staggered |
|
|
|
|
|
|
| B3LYP/6-311++G** |
2.7548 |
177.33 |
2.66 |
651.36 (64.0) |
672.77 (33.1) |
21.41 |
| B3LYP/6-311++G* |
2.7074 |
177.01 |
3.05 |
649.16 (67.1) |
673.41 (34.1) |
24.25 |
| MP2/6-311++G* |
2.6712 |
177.26 |
4.58 |
639.65 (49.2) |
661.40 (25.5) |
21.75 |
| Horizontal staggered |
|
|
|
|
|
|
| B3LYP/6-311++G* |
2.9154 |
177.81 |
1.70 |
654.32 (56.1) |
673.47 (29.8) |
19.15 |
| MP2/6-311++G* |
2.8237 |
177.86 |
3.03 |
638.79 (42.9) |
661.05 (22.2) |
22.26 |
| Vertical eclipsed |
|
|
|
|
|
|
| B3LYP/6-311++G* |
2.7180 |
177.05 |
2.99 |
649.03 (66.9) |
673.39 (33.58) |
24.36 |
| MP2/6-311++G* |
2.6794 |
177.28 |
4.42 |
638.91 (49.3) |
661.78 (25.4) |
22.87 |
| Horizontal eclipsed |
|
|
|
|
|
|
| B3LYP/6-311++G* |
2.9010 |
177.73 |
1.81 |
653.77 (56.6) |
673.46 (29.9) |
19.69 |
| MP2/6-311++G* |
2.8124 |
177.84 |
3.14 |
638.69 (42.5) |
660.74 (22.6) |
22.05 |
Source LaTeX |
All tables |
In the text