Analysis of the total amount of pairwise nearest and non-nearest neighbour interactions of substituents on the “centerpieces” in terms of ΔfHom(g) for tri-methoxy-substituted benzenes at 298.15 K (in kJ mol−1).
Compound | ΔfHom(g)a | Actual amount of interactionsb | Theoretical amount of interactionsb | Δ c |
---|---|---|---|---|
1 | 2 | 3 | 4 | 5 |
1,2,3-Trimethoxybenzene | −350.6 ± 2.4 | 27.3 | 28.1 | −0.8 |
1,2,4-Trimethoxybenzene | −360.3 ± 1.6 | 17.6 | 21.2 | −3.6 |
1,3,5-Trimethoxybenzene | −382.1 ± 1.2 | −4.2 | −1.5 | −2.7 |
3,4,5-Trimethoxytoluene | −382.1 ± 1.2 | 28.6 | 34.4 | −5.8 |