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. 2021 Mar 12;11(18):10727–10737. doi: 10.1039/d1ra00690h

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
a

Results from Table 7.

b

Calculated in Tables S16 an S17.

c

Difference between columns 3 and 4.