ANALYSIS OF ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF CIS,CIS-1,4-DIFLUOROBUTADIENE NORMAN C. CRAIG and MICHAEL C. MOORE,Department.

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Presentation transcript:

ANALYSIS OF ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF CIS,CIS-1,4-DIFLUOROBUTADIENE NORMAN C. CRAIG and MICHAEL C. MOORE,Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074, USA Norm.Craig@oberlin.edu TONY MASIELLO, Environmental and Molecular Sciences Laboratory, Pacific Northwet National Laboratory, P. O. Box 999, Mail Stop k8-88, Richland, WA 99352

The “cis” Effect The cis,cis isomer has the lowest energy of the three isomers. Calculated by ACM-DFT Method. N. C. Craig, et al., J. Phys. Chem A, 1999, 103, 6726-6739

cis,cis-1,4-difluorobutadiene

Overall Structure of One C-type Band

Detail of Assignment in R Branch

Overall Structure of One C-type Band

Detail of Assignment in P Branch

Center of C-Type Band

Overall Structure of Second C-type Band

Detail of Assignment in R Branch

Loomis-Wood Display of Overlapping PPK Series PP13 brown; PP14 green; PP15 red; PP16 blue; PP17 black; PP18 yellow; PP19 magenta

Rotational Constants

Conclusions Rotational analysis of nonpolar ccDFBD depends on high-resolution (0.0013 cm-1) infrared spectroscopy. Rotational structure in 2 C-type bands has been analyzed. Hot bands from the torsional mode at 78 cm-1 cause very congested spectra. GS and US rotational constants are reported for 11(au) at 763 cm-1 and 12(au) at 327 cm-1. First step toward an equilibrium structure for ccDFBD.

Support Oberlin College Dreyfus Foundation. Pacific Northwest National Laboratory Operated by Battelle as a DOE Contractor. Oberlin College