dc.creator Laskowski, Bernard en_US dc.creator Jaffe, R. L. en_US dc.creator Komornicki, Andrew en_US dc.date.accessioned 2006-06-15T14:47:09Z dc.date.available 2006-06-15T14:47:09Z dc.date.issued 1983 en_US dc.identifier 1983-MH-07 en_US dc.identifier.uri http://hdl.handle.net/1811/11858 dc.description Author Institution: Analatom Incorporated; NASA Ames Research Center; Polyatomics Research Institue en_US dc.description.abstract The suitability of ab initio self Consistent Field (SCF) molecular orbital and gradient methods for determining the conformational energies and torsional potentials of organic molecules such as methacryloyl fluoride $(CH_{2}=C(CH_{3})COF)$ is demonstrated. Often the barrier heights to internal rotations are not measured directly by experiment but determined extrapolation. However, theory allows for a direct determination. The two experimental $studies^{1,2}$ for methacryloyl fluoride, regarding the rotational barriers for the COF and $CH_{3}$ groups are evaluated in light of the theoretical study. In addition a normal mode analysis is made which complements the Infrared and Raman experiment of Durig and $coworkers^{1}$. The calculations suggest that to obtain reasonable barrier heights for larger molecules it would be sufficient to use the 4-31 G basis set, to optimize, using the SCF gradient method, the geometries of the conformations corresponding to local minima and between those, perform SCF calculations following a path of geometrical positions obtained by $interpolation.^{1}$J.R. Durig, P.A. Brletic and J.S. Church, J. Chem. Phys. 76, 1723 (1982) $^{2}$L.A. Glebova, A.V. Abramenkov, L. N. Margolin, A. A. Zenkin, Yu A. Pentin and V. I. Tyulin, Zh. Strukt. Khim. 20, 1030(1979) en_US dc.format.extent 136310 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL STUDY OF THE CONFORMATIONAL PROPERTIES AND TORSIONAL POTENTIAL FUNCTIONS OF METHACRYLOYL FLUORIDE en_US dc.type article en_US
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