Table 5.
Energy decomposition analysis (EDA) data for pyrilium derivatives of anthracene and phenanthrene (in kcal mol−1), and the corresponding turn-upside-down derivative.
| AnthracenePyrAntPyrAntPyr | PhenanthrenePyrPhePyrPhePyr | PhenanthrenePyrAntPyrPhePyr | PhenanthreneO2AntPyrAntPyr | ||||
|---|---|---|---|---|---|---|---|
| AntPyr+AntPyr' | PhePyr+PhePyr | ΔΔE | AntPyr+AntPyr | ΔΔE | AntPyr+AntPyr | ΔΔE | |
| ΔEPauli | 510.3 | 487.1 | −23.2 | 496.4 | −13.9 | 516.9 | 6.6 |
| ΔVelstat | −228.1 | −214.5 | 13.6 | −217.3 | 10.8 | −227.1 | 1.0 |
| ΔEoiσ | −405.9 | −403.9 | 2.0 | −407.1 | −1.2 | −415.0 | −9.1 |
| ΔEoiπ | −103.7 | −98.2 | 5.5 | −98.2 | 5.5 | −100.1 | 3.5 |
| ΔEoi | −509.6 | −502.1 | 7.5 | −505.3 | 4.3 | −515.1 | −5.6 |
| ΔEdisp | −8.1 | −9.1 | −1.0 | −9.1 | −1.1 | −9.3 | −1.2 |
| ΔEint | −235.5 | −238.7 | −3.2 | −235.3 | 0.2 | −234.7 | 0.8 |
| ΔEstrain | 17.0 | 19.2 | 2.2 | 17.1 | 0.2 | 17.1 | 0.2 |
| ΔE | −218.5 | −219.4 | −0.9 | −218.2 | 0.3 | −217.5 | 0.9 |