Table 1 Calculated flattening energies in free space.

From: Strain-induced skeletal rearrangement of a polycyclic aromatic hydrocarbon on a copper surface

 

DAPh 1

DAA 2

DAPyr 4

Fulvaleno 5

Naphto 6

ΔG (25 °C)

0.014

0.045

0.098

0.000

0.058

ΔG (227 °C)

0.060

0.104

0.171

0.000

0.110

  1. The energies are calculated in eV. ΔG(T) represents the Gibbs energy difference between the free molecule Gfree and the planar molecule (located in the x–y plane with z restricted to zero) Gplanar at a temperature T, that is, ΔG=Gplanar−Gfree.
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