# VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE

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 Title: VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE Creators: Eggers, D. F.; McHugh, A. J. Issue Date: 1970 Publisher: Ohio State University Abstract: The infrared and Raman spectrum of pyrrole is supposedly well understood. The authoritative vibrational assignment of Lord and $Miller^{1}$ has been modified by several workers in only minor respects. A VFF calculation by $Prima^{2}$ reproduces the Lord-Miller frequencies to within an average of $3 cm^{-1}$. This fit is achieved with 27 adjustable parameters. There are about 35 truly `independent’ frequencies, since the remaining 33 planar frequencies are practically (and trivially) identical to certain members of the first isotopic set. A Urey-Bradley calculation with 19 adjustable parameters fails to converge to the Lord-Miller assignment. A simple VFF calculation with 14 principal parameters and several interaction parameters likewise fails to converge. These calculations are discussed in the light of recent experimental measurements. Description: $^{1}$R. C. Lord, JR. and F. A. Miller, J. Chem. Phys. 10, 328 (1942). $^{2}$A. M. Prima, Otd. Fiz. Mat. Nauk. Sb. Statei 8, 157 (1967)."" Author Institution: Department of Chemistry, University of Washington; Department of Chemistry, University of Alberta URI: http://hdl.handle.net/1811/8436 Other Identifiers: 1970-H-6