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dc.creatorLaskowski, Bernarden_US
dc.creatorJaffe, R. L.en_US
dc.creatorKomornicki, Andrewen_US
dc.date.accessioned2006-06-15T14:47:09Z
dc.date.available2006-06-15T14:47:09Z
dc.date.issued1983en_US
dc.identifier1983-MH-07en_US
dc.identifier.urihttp://hdl.handle.net/1811/11858
dc.descriptionAuthor Institution: Analatom Incorporated; NASA Ames Research Center; Polyatomics Research Institueen_US
dc.description.abstractThe 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.extent136310 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHEORETICAL STUDY OF THE CONFORMATIONAL PROPERTIES AND TORSIONAL POTENTIAL FUNCTIONS OF METHACRYLOYL FLUORIDEen_US
dc.typearticleen_US


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