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Vol. 25 No. 3 (2013): Vol 25 Issue 3

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Calculation of the Reactivity of Alkyl Ketene Dimer with Ethanol and the Characterization of Reaction Products

https://doi.org/10.14233/ajchem.2013.12110
FUSHAN CHEN
College of Chemical Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao 266042, P.R. China
XIAOMING SONG
College of Chemical Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao 266042, P.R. China
FUSHENG LIU
College of Chemical Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao 266042, P.R. China
DANFENG LIU
College of Chemical Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao 266042, P.R. China

Corresponding Author(s) : FUSHAN CHEN

ss4007@sina.com

Asian Journal of Chemistry, Vol. 25 No. 3 (2013): Vol 25 Issue 3

Abstract

 The structure of alkyl ketene dimer was built by Gauss view. Gaussian03 quantum chemistry packages were used for quantitative calculation of alkyl ketene dimer and alcohol. The DFT was chosen to optimize the ground state geometries by B3LYP basis set in the 6-311G(d,p) level. The Mulliken charge distribution, energy and frontier molecular orbital characteristics were calculated. It was shown that C(54) of lactone ring had a higher positive charge which was 0.411128 C. The frontier molecular orbital indicated that the activity of alkyl ketene dimer was mainly focused on the lactone ring. Ethanol was chosen to react with alkyl ketene dimer.The reaction products werecharacterized by FTIR, NMR and SEM.


 

Keywords

Gauss view Gaussian 03 Alkyl ketene dimer Frontier orbital theory
CHEN, F., SONG, X., LIU, F., & LIU, D. (2014). Calculation of the Reactivity of Alkyl Ketene Dimer with Ethanol and the Characterization of Reaction Products. Asian Journal of Chemistry, 25(3), 1182–1186. https://doi.org/10.14233/ajchem.2013.12110
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