NORMAN C. CRAIG and MICHAEL C

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THE LAST LAP: HIGH-RESOLUTION INFRARED SPECTROSCOPY OF BUTADIENE-2,3-13C2 NORMAN C. CRAIG and MICHAEL C. MOORE, Department of Chemistry, Oberlin College, Oberlin, OH 44074 Norm.Craig@oberlin.edu ROBERT L. SAMS, EMSL, Pacific Northwest National Laboratory, Richland, WA 99352 DONALD C. MCKEAN, School of Chemistry, University of Edinburgh, Edinburgh EH9 3JJ, U. K. PETER GRONER, Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110-2499

Problem Is there structural evidence for π-electron delocalization in butadiene? Are the “double” bonds somewhat longer than the localized double bond in ethylene? Is the “single” bond somewhat shorter than an sp2–sp2 single bond?

Existing Data sp2-sp2 C––C bond 1.330 Å 1.470 Å Reference Bond Lengths Ethylene C=C bond sp2-sp2 C––C bond 1.330 Å 1.470 Å 1. K. Kveseth, R. Seip, and D. Kohl. Acta Chem. Scand., Series A. 1980, 34, 31. 2. W. Caminati, G. Grassi, and A. Bauder. Chem Phys. Letters. 1988, 148, 13. 3. C. Bock, P. George, and M. Trachtman. Theor. Chim. Acta. 1984, 64, 293. 4. N. C. Craig, C. M. Oertel, D. C. Oertel, M. J. Tubergen, R. J. Lavrich, and A. M. Chaka. J. Phys. Chem. A. 2002, 106, 4230.

Synthesis of BDE-2,3-13C2

Observed and Calculated Fundamental Frequencies of BDE-2,3-13C2 a DFT B3LYP/6-311++G** with selectively scaled force constants

Gas-phase IR spectrum of butadiene-2,3-13C2

Ground State and Excited State Rotational Constants for BDE-2,3-13C2 v11=1 A /cm-1 1.3545028 (6) 1.3332293 (6) B /cm-1 0.1469410 (2) 0.1468009 (9) C /cm-1 0.1325847 (2) 0.1326149 (1) DK  106/cm-1 7.265 (1) 2.229 (3) DJK  107/cm-1 -2.378 (4) -0.202 (4) DJ  108/cm-1 2.838 (6) 0.287 (4) dJ  109/cm-1 3.72 (3) 3.59 (2) dK  107/cm-1 1.33 (8) 0.98 (1) n0/cm-1 907.17222 (2) Dnrms/cm-1 0.00024 0.00040 k -0.97650 -0.97637 No. of lines 1184 1878 Max. Ka' 20 14 Max. J" 70 40

Quantum chemical (QC) calculation of spectroscopic alphas, Method Quantum chemical (QC) calculation of spectroscopic alphas,