OSU – June - 20081 CHAKREE TANJAROON, ADAM DALY AND STEPHEN G. KUKOLICH, Department of Chemistry, The University of Arizona, Tucson, Arizona 85721 THE.

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Presentation transcript:

OSU – June CHAKREE TANJAROON, ADAM DALY AND STEPHEN G. KUKOLICH, Department of Chemistry, The University of Arizona, Tucson, Arizona THE ARGON-CYCLOPENTADIENYL THALLIUM WEAKLY-BOUND COMPLEX, ROTATIONAL SPECTRUM AND STRUCTURE 1 1) This material is based on work supported by the National Science Foundation under Grant No. CHE

OSU – June  Calculations were done to see if a bound structure could be obtained for this complex  MP2 and DFT calculations using Gaussian 03  For Tl > aug-cc-pVTZ-PP  Other atoms >Dunning’s aug-cc-pVTZ  Tested with Tl - halides Binding Energy = -6.4 kJ mol-1 = 535 cm -1 Calculated r(Ar-Cp) = 3.46 Å

OSU – June Ar-C 5 H 5 Tl  Prolate symmetric-top rotor with C 5V symmetry  Argon atom is located on the a-axis of C 5 H 5 Tl  26 transitions measured for 205 Tl, 15 transitions for 203 Tl  Measured intermolecular r(Ar-Cp) =3.56 Å. (between argon and the cyclopentadienyl ring)  D J = 0.12 kHz, D JK = 0.45 kHz (relatively rigid complex)

OSU – June Example spectrum for the J’ K’ → J K = 9 0 → 8 0, (A) 9 1 → 8 1, (B) and 9 2 → 8 2 (C) transitions. (700 shots)

OSU – June Molecular Constants

OSU – June Intermolecular Potential  Pseudo-diatomic - L-J Model  Consider Ar – X as diatomic  Lennard - Jones 6-12 Potential  VanderWaals stretching freq. = s  (2  s ) 2 = 4 B 0 3 / D J = k s /    = k s r e 2 / 72  Refs: S. J. Harris, S. E. Novick, W. Klemperer, J. Chem. Phys 60, 3208 (1974) M. R. Kennan, E. J. Campbell, T. J. Balle, L. W. Buxton, T. K Minton. P. D. Soper and W. H. Flygare, J. Chem. Phys. 72, 3070 (1980)

OSU – June Comparison of Ar – X (aromatic) complexes

OSU – June Potential energy surface profile for Ar-CpTl evaluated at the MP2/aug-cc-pVTZ-PP (Thallium)/aug-cc-pVTZ(Ar, C, H). The binding energy for the lowest energy structure is 4.6 kJ /mol.

OSU – June

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OSU – June (C 5 H 5 – Tl) n chain structure from the x-ray measurements 1. Exp’t R(Tl-Tl) = 5.5 Å, Calculated(above) 5.51 Å 1. F. Olbrich, U. Behrens, Zeitschrift fuer Kristallographie - New Crystal Structures (1997), 212(1), 47.

OSU – June Plot of the binding energy (cm-1) as a function of r(Ar-Cp) for MP2 and DFT calculations. DFT > UNBOUND

OSU – June Acknowledgements N$F - This material is based upon work supported by the National Science Foundation under Grant No. CHE This support from the National Science Foundation is gratefully acknowledged Department of Chemistry, University of Arizona.