Supporting Information Can Strained Hydrocarbons Be “Forced” to

Supporting Information
Can Strained Hydrocarbons Be “Forced” to Be Stable?
Tim Stauch,a Benjamin Güntherb and Andreas Dreuwa, *
a
Interdisciplinary Center for Scientific Computing, Im Neuenheimer Feld 205, 69120 Heidelberg,
Germany
b
Anorganisch-Chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, 69120
Heidelberg,Germany
S1
Details on the calculation of the reaction enthalpies ∆G in isodesmic and homodesmotic reactions
The contribution ∆Gi of each educt and product i to ∆G in the isodesmic and homodesmotic reactions
was calculated as
∆Gi = ∆EDF T,i + ∆EZP V,i + ∆Hi − T ∆Si ,
(1)
where ∆EDF Ti is the total energy of the optimized molecule i at the B3LYP/cc-pVDZ level of theory,
∆EZP V,i is its zero point vibrational energy, ∆Hi is its enthalpy, ∆Si is its entropy and T is the temperature (298.15K). All values were calculated with the Q-Chem 4.3 program package. To calculate the value
of ∆G of the entire reaction, the values of the educts were subtracted from the values of the products.
Exciton analysis at the RI-ADC(2)-s level of theory
Exciton analysis at the RI-ADC(2)-s level of theory reveals that the first excited singlet state has 85%
single excitation character. The exciton is localized completely on the stiff-stilbene moiety (Figure S1).
A!
B!
Figure S1: Natural Transition Orbitals (NTOs) of the macrocycle 1, accounting for 77.3% of the excitation into the first excited singlet state (from A to B). The exciton is localized solely on the stiff-stilbene
moiety. The pictures were generated using JMol. 1
References
[1] Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/ .
S2

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