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dc.creatorFeller, Daviden_US
dc.creatorCraig, Norman C.en_US
dc.creatorMatlin, Albert R.en_US
dc.date.accessioned2008-07-15T14:01:18Z
dc.date.available2008-07-15T14:01:18Z
dc.date.issued2008en_US
dc.identifier2008-TA-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/33607
dc.descriptionR. Engeln, D. Consalvo, J. Reuss, Chem. Phys. 160, 427 (1992).en_US
dc.descriptionAuthor Institution: Department of Chemistry, Washington State University, Pullman, WA 99164-4630; Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074en_US
dc.description.abstractThe bond length of a carbon-carbon sp$^{2}$-sp$^{2}$ $\sigma $-bond without the perturbing effects of $\pi $-electron interactions has been estimated by high-level ab initio calculations [CCSD(T)/cc-pVNQ with CBS extrapolation] on two prototypical systems: a 90$^{irc}$-twisted form of butadiene and the tub conformer of cyclooctatetraene. The butadiene system yields a value of 1.4818 \AA, considerably longer than previous estimates. The corresponding bond length in cyclooctatetraene is slightly shorter due to some $\pi $-electron delocalization. Ab initio results for related equilibrium structures of other rotamers/transition states of butadiene along the internal rotation coordinate (C-C bond) will be reported and compared with an experimental potential function.}en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO STRUCTURES FOR 90$^{irc}$-TWISTED {\em s-trans}-1,3-BUTADIENE AND FOR CYCLOOCTATETRENE; THE NAKED sp$^{2}$-sp$^{2}$ BOND AND OTHER DISCLOSURES ABOUT EQUILBRIUM STRUCTURES OF BUTADIENEen_US
dc.typeArticleen_US


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