Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene; the Naked sp2-sp2 Bond and Other Disclosures about Equilibrium Structures.

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Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene; the Naked sp2-sp2 Bond and Other Disclosures about Equilibrium Structures of Butadiene David Feller, Department of Chemistry, Washington State University, Pullman, WA 99164 Norman C. Craig and Albert R. Matlin, Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074 Norm.Craig@oberlin.edu

Outline Structures of various 1,3-butadiene rotamers from ab initio calculations. Lengths of the naked sp2-sp2 single bond and the localized C=C bond. Comparison with the structure of cyclooctatetraene from ab initio calculations. Comparison with the structure of a dimer of butadiene ([4]-dendralene) from electron diffraction.

Method for ab initio Calculations CCSD(T)/aug-cc-pVnZ, n = 2,3,4. Frozen core. Complete basis set extrapolation of the geometric parameters. Corrections for core/valence effects with CCSD(T)/cc-pCVQZ applied to geometric parameters. Corrections for scalar relativistic effects from Douglas-Kroll-Hess CCSD(T)/cc-pVTZ_DK calculations applied to geometric parameters.

Boat form of cyclooctatetraene 90°-twisted butadiene Boat form of cyclooctatetraene

[4]Dendralene Dimer of 1,3-Butadiene Dihedral angle = 71.7°; r(C3-C4) = 1.497 Å (long).a Compare sp2-sp3 bond length in propene = 1.496 Å.b a Electron diffraction: P. T. Brain, B. A. Smart, H. E. Robertson, D. W. H. Rankin, W. J. Henry, I. Gosney, J. Org. Chem. 1997, 62, 2767-2773. b Equil. struct.: J. Demaison, H. D. Rudolph, J. Mol. Spectrosc. 2008, 248, 66-76.

Funding National Science Foundation (Beowulf cluster supercomputer) Dreyfus Foundation Department of Chemistry and Biochemistry, Oberlin College

Comparison of re Structures of Butadiene and Propene