Table 4.
Energy decomposition analysis (EDA) data for tetramethylated-pyrano-chromenes (in kcal mol−1), and the corresponding turn-upside-down derivative.
| AnthraceneO2AntOAntO | PhenanthreneO2PheOPheO | PhenanthreneO2AntOPheO | PhenanthreneO2AntOAntO | ||||
|---|---|---|---|---|---|---|---|
| AntO+AntO' | PheO+PheO | ΔΔE | AntO+AntO | ΔΔE | AntO+AntO | ΔΔE | |
| ΔEPauli | 576.3 | 542.5 | −33.8 | 544.7 | −31.7 | 566.4 | −9.9 |
| ΔVelstat | −360.4 | −341.6 | 18.9 | −342.6 | 17.9 | −353.0 | 7.4 |
| ΔEoiσ | −422.6 | −408.1 | 14.4 | −407.4 | 15.2 | −415.1 | 7.5 |
| ΔEoiπ | −92.1 | −87.9 | 4.2 | −87.2 | 4.9 | −90.3 | 1.8 |
| ΔEoi | −514.6 | −496.1 | 18.6 | −494.6 | 20.0 | −505.4 | 9.2 |
| ΔEdisp | −8.4 | −9.3 | −0.9 | −9.4 | −1.0 | −9.5 | −1.1 |
| ΔEint | −307.1 | −304.4 | 2.7 | −302.0 | 5.2 | −301.5 | 5.7 |
| ΔEstrain | 15.5 | 19.0 | 3.5 | 16.8 | 1.3 | 16.8 | 1.3 |
| ΔE | −291.6 | −285.4 | 6.2 | −285.2 | 6.5 | −284.7 | 7.0 |