VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE
| 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.publisher | Ohio State University | en_US |
| dc.title | VIBRATIONAL ANALYSIS OF THE IN-PLANE VIBRATIONS OF PYRROLE | en_US |
| dc.type | article | en_US |
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