INTERNAL ROTATION IN THE NITROGEN COMPLEX OF 1,4-DIFLUOROBENZENE

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2003

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Ohio State University

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The rotationally resolved S1S0 spectrum of the 1,4-difluorobenzene-N2 van der Waals complex has been measured by Kang and Pratta. Due to internal motion, the spectrum is split into two subbands, of which only the stronger one can be fit with a rigid rotor Hamiltonian. The analysis of the stronger subband has revealed that N2 is located above the ring plane of 1,4-difluorobenzene. In order to obtain information about the internal motion, both subbands were analyzed with a semirigid C2v frame---C2v top internal rotor modelb. Upper limits of 20cm−1(S0) and 6cm−1(S1) for the barriers hindering N2 internal rotation have been obtained. Details about the problems in determing the equilibrium orientation and about implication on the structure determination will be discussed.

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aCh. Kang and D. W. Pratt, 54th International Symposium on Molecular Spectroscopy, OSU, Columbus, paper WJ12, 1999. bM. Sch""{a}fer, J. Chem. Phys. 115, 11139 (2001).


Author Institution: ETH Z""{u}rich, Laboratorium f""{u}r Physikalische Chemie, ETH-H""{o}nggerberg HCI

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