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VIBRATIONAL FREQUENCIES AND STRUCTURAL DETERMINATIONS OF DI-VINYL SULFONE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19992

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dc.creator Ellzy, M. W. en_US
dc.creator Jensen, J. O. en_US
dc.creator Kay, Jack G. en_US
dc.date.accessioned 2006-06-15T20:06:51Z
dc.date.available 2006-06-15T20:06:51Z
dc.date.issued 2001 en_US
dc.identifier 2001-FA-05 en_US
dc.identifier.uri http://hdl.handle.net/1811/19992
dc.description Author Institution: Aberdeen Proving Grounds; U.S. Army Chemical Biological Center, Aberdeen Proving Grounds; U.S. Army Chemical Biological Center, Drexel University en_US
dc.description.abstract We present a detailed analysis of the structure and infrared spectra of di-vinyl sulfone. The vibrational frequencies of the divinyl sulfone molecule were analyzed using standard quantum chemical techniques and compared with recent experimental measurements. Frequencies were calculated at the MP2 and DFT (B3LYP) levels of theory using standard $6-311G^{*}$ basis set. The molecule exists normally in a C2 configuration. High-energy forms of divinyl sulfone with CS and Cl symmetries also exist. Spectra, structure, and thermodynamics of all three forms of di-vinyl sulfone are presented in detail. en_US
dc.format.extent 238000 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title VIBRATIONAL FREQUENCIES AND STRUCTURAL DETERMINATIONS OF DI-VINYL SULFONE en_US
dc.type article en_US