Ab Initio and Crystal Structures of (E,E)-1,4-Diphenylbutadiene: A New Type of Arene-Arene Double T-Contact and an Interesting Inter-Layer Cooperation Involving Diastereoisomeric Contacts

Rainer Glaser,* Laxma R. Dendi, Nathan Knotts, Charles L. Barnes

Department of Chemistry
University of Missouri-Columbia
Columbia, Missouri, 65211 (USA)

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Figure 1. Molecular Models of the optimized structures: Ci, C2, C2h at RHF/6-31G*. Ci, C2, C2h at RHF/6-311G**. Ci, C2, C2h at MP2/6-31G*. Ci, C2, C2h at MP2/6-311G**.

Figure 4. Crystal structure of 1,4-diphenylbutadiene.

Figure 5. Columns of molecules A, B, and C in the crystal structure of 1,4-diphenylbutadiene, 1. The molecules in each column interact with each other by way of double face-to-face arene-arene contacts, (ff|ff).

Figure 6. The BC- and AA-layers in the crystal structure of 1,4-diphenylbutadiene, 1.

Figure 8. The four unique (ff|ee) double T-contacts in 1,4-diphenylbutadiene: AA +(ff|ee), AA -(ee|ff), BC (ee|ff) and BC (ff|ee)

Figure 9. The (B,-A'), and (C,+A') sets of columns show a "wave-like" pattern.

Figure 10. Structures of Pbca benzene (BENZEN, crystal, layer, T-contact, ff-contact) and of P21/c benzene (BENZEN04, crystal, layer, T-contact, ff-contact).

Figure 11. The surfaces are shown of adjacent layers for the P21/c structure of benzene and of 1.