Skip to main content
. 2022 Mar 1;36(5):e6636. doi: 10.1002/aoc.6636

TABLE 6.

List of intermolecular interaction energies (kJ mol−1) for short contacts of 1–3

Molecular Pairs Interactions Symmetry Code X … A (Å) D─X … A (°) Centroid … Centroid Distance (Å) E coul E pol E disp E rep E tot
Compound 1
A … A N10—H101···O9 x, y – 1, z 2.825 172 10.177 −129.9 −54.0 −73.8 139.9 −117.8
A … A C16—H161···O9 x – 1, y, z 3.370 136 9.313 −18.7 −10.4 −48.6 32.1 −45.6
A … B C27—H273···π x, y, z – 1 2.919 149 9.324 −22.0 −11.1 −73.8 40.9 −66.0
A … B C20—H201···C33 x – 1, y, z – 1 3.620 149 9.815 −18.2 −8.1 −53.8 28.8 −51.3
B … B N32—H321···O31 x, y – 1, z 2.879 179 10.177 −117.3 −47.0 −66.7 113.5 −117.5
B … B H351···H361 x – 1, y, z 2.319 ― 9.313 −23.4 −14.5 −47.8 33.9 −51.9
Compound 2
A … A N5—H51···O14 –x + 1, −y + 1, −z + 1 2.771 177 8.167 −134.9 −56.1 −39.1 132.9 −97.2
A … A C10—H101···Cl2 –x + 2, −y, −z + 1 3.509 128 9.328 −26.7 −12.0 −30.3 29.4 −39.7
A … A C20—H201···C10 –x + 2, −y + 1, −z + 1 3.636 151 7.625 −15.0 −6.8 −47.9 34.0 −35.7
A … A C25—H251···C22 –x + 32, y – 12, −z + 32 3.327 114 8.683 −14.4 −8.6 −39.9 29.4 −33.4
A … A C18···C20 (π … π) x, y – 1, z 3.784 ― 9.416 −5.1 −2.3 −9.4 2.2 −14.6
A … B N15—H151···O26 x, y, z 2.819 165 6.482 −47.0 −20.8 −22.4 53.3 −36.9
A … B C21—H211···O26 –x + 1, −y + 1, −z + 1 3.235 134 5.658 −13.1 −4.0 −25.7 16.2 −26.7
A … B C29—H291···N7 x, y – 1, z 3.481 140 5.248 −13.6 −5.2 −27.4 21.6 −24.6
A … B C27—H271···C19 x + 12, −y + 32, z + 12 3.623 164 5.922 −8.4 −4.2 −22.3 19.4 −15.5
A … B C30—H303···π –x + 32, y – 12, −z + 12 2.974 126 8.449 −8.0 −3.4 −7.2 5.6 −13.0
Compound 3
A … A N9—H91···Cl2 x – 12, y + 12, z 3.476 133 8.222 −38.2 −16.3 −28.4 22.8 −60.1
A … A C12—H121···Cl2 x – 12, −y + 32, z – 12 3.638 133 7.448 −13.6 −13.6 −49.4 29.4 −47.3
A … A C5—H51···π x – 12, y – 12, z 2.814 135 8.222 −9.7 −6.3 −49.0 31.7 −33.3
A … A C5—H51···π x, y − 1, z 3.401 126 9.181 −18.5 −7.2 −19.9 13.8 −31.8
A … A π···π x, −y + 2, z – 12 3.860 ― 8.675 −10.3 −4.6 −30.6 15.5 −30.0