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, D2h at RHF/6-31G*. Ci, C2, D2h at RHF/6-311G**. Ci, C2, D2h at RHF/6-31G*. Ci, C2, D2h 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 molecul & s-cis PA determined at B3LYP/6-31G*.

Figure 4. Isomers of aspirin with ester C-O s-trans conformation (a-structures) and with ester C-O s-cis conformations (b-structures).
The a-structures determined at RHF/6-31G*: 1a, 2a, 3a, 4a, 5a.
The a-structures determined at B3LYP/6-31G*: 1a, 2a, 3a, 4a, 5a.
The b-structures determined at RHF/6-31G*: 1b, 2b, 3b, 4b.
The b-structures determined at B3LYP/6-31G*: 1b, 2b, 3b, 4b.