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VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/8436

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dc.creator Eggers, D. F. en_US
dc.creator McHugh, A. J. en_US
dc.date.accessioned 2006-06-15T13:19:19Z
dc.date.available 2006-06-15T13:19:19Z
dc.date.issued 1970 en_US
dc.identifier 1970-H-6 en_US
dc.identifier.uri http://hdl.handle.net/1811/8436
dc.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)."" en_US
dc.description Author Institution: Department of Chemistry, University of Washington; Department of Chemistry, University of Alberta en_US
dc.description.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. en_US
dc.format.extent 100041 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE en_US
dc.type article en_US