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. Author manuscript; available in PMC: 2010 Apr 23.
Published in final edited form as: J Phys Chem A. 2009 Apr 23;113(16):4075–4093. doi: 10.1021/jp8104425

Figure 2.

Figure 2

Rotational potential of n-butane as obtained from a relaxed (ϕ1, ϕ2) scan calculation with a step of 10° at our standard computational level; Note that imposing a C2 point group symmetry on the structure of n-butane implies a concerted rotation of its two Me groups (see Text).