Table 3.

Energies (in kcal mol⁻¹) of the Möbius conformers, relative to the Hückel topology 28 H for different force regimes computed at the M06‐2X/6–311G(d,p)//M06‐2X/6‐31G level of theory. A positive sign indicates a more stable Hückel structure, whereas a negative sign means the opposite.

Force	Pulling scenario	28 M1a	28 M1b	28 M2
0 nn		−7.9	−4.0	−7.8
0.333 nn	1–4	−4.4	−0.4	−4.1
	1–5	8.1	−2.4	−6.0
	2–5	5.2	1.5	3.2
	2–6	−6.2	−1.1	−2.5
	3–5	−2.5	−2.7	−6.1
	3–6	−3.2	8.1	5.5
	5–6	−15.3	−10.8	−14.9
1 nn	1–4	1.1	4.6	1.9
	1–5	22.2	−1.5	−4.4
	2–5	−[a]	5.2	3.2
	2–6	−[a]	2.5	−0.7
	3–5	1.2	−2.3	−5.3
	3–6	−[a]	−[a]	−[a]
	5–6	−[b]	−[b]	−[b]

[a] The geometry optimization of the Möbius structure converged to a different topology. [b] The geometry optimization of the Hückel structure converged to a different topology.