AN INVESTIGATION OF THE DIPOLE FORBIDDEN TRANSITION EFFECTS IN BROMOFLUOROCARBONS AS IT PERTAINS TO 3-BROMO-1,1,1,2,2-PENTAFLUOROPROPANE USING CP-FTMW.

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Presentation transcript:

AN INVESTIGATION OF THE DIPOLE FORBIDDEN TRANSITION EFFECTS IN BROMOFLUOROCARBONS AS IT PERTAINS TO 3-BROMO-1,1,1,2,2-PENTAFLUOROPROPANE USING CP-FTMW SPECTROSCOPY Frank E. Marshall, Nicole Moon, Thomas D. Persinger, David J. Gillcrist, N. E. Shreve, William C. Bailey and G. S. Grubbs II 72nd International Symposium on Molecular Spectroscopy June 20-24, 2016, Urbana-Champaign, IL, USA; FB05

Background Observed ΔJ =3 due to χab Pictures from C. T. Dewberry, G. S. Grubbs II, and S. A. Cooke, J. Molec. Spectrosc. 257 (2009) 66.

Bromoperfluoroacetone Pictures and table from F. E. Marshall, D. J. Gillcrist, T. D. Persinger, S. Jaeger, C. C. Hurley, N. E. Shreve, N. Moon, and G. S. Grubbs II, J. Molec. Spectrosc. 328 (2016) 59.

Questions Where is the limit to forbidden transitions structurally? How do conformations affect dipole forbidden transition pathways? What can be learned from the dipole forbidden transition pathways?

Target Molecule: 3-Bromo-1,1,1,2,2-Pentafluoropropane gauche trans Multiple conformers, smaller rotational constants

Theory MP2/6-311+G(3df,3pd) trans-79 gauche-79 Parameter ropt / MHz re / MHz A 2541 2545 B 566 C 556 .556 χaa 515.4 515.7 χbb -195.3 -195.1 χcc -320.2 -320.6 |χab| 297.3 298.2 Parameter ropt / MHz re / MHz A 1919 1924 B 733 C 659 660 χaa 230.7 232.4 χbb -58.1 -59.2 χcc -172.6 -173.2 χab 372.0 372.5 χac 268.6 269.2 χbc 190.0 189.6 MP2/6-311+G(3df,3pd)

Experiment CP-FTMW: Ran in “U”-tube approximately 40 cm away from nozzle with 6 psig Ar backing gas 6-12 GHz and 12-18 GHz with 4 µs chirps 170k FIDs obtained at 1 FID/1 Hz gas pulse

Results

Results ~ 1 transition / MHz!!!!

Fits (How did I do that?) Trans-79

Fits (How did I do that?) Trans-81

Off-Diagonal Testing Trans only had χab with no dipole forbidden transitions currently assigned We want to monitor pathways to observe limits Gauche is needed

Off-Diagonal Testing Pathway tests could result in sign determination of off-diagonals Three-wave chirality experiments are analogous and should be able to be harnessed in same way

Acknowledgements http://nqcc.wcbailey.net/Publ_N.html