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- W2094621285 abstract "Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH2CHCN, cis- and trans-2-butenenitrile, CH3CHCHCN, 3-butenenitrile, CH2CHCH2CN, and 2-methyl-2-propenenitrile, CH2C(CH3)CN are obtained at the 3-21G level. Results on three anionic derivatives of these molecules obtained at the 3-21+G level are also reported. Properties of the molecules in their isolated states are considered as a preliminary basis to compare initial steps of bulk and surface polymerization of vinylic monomers by electrochemistry under cathodic polarization." @default.
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- W2094621285 date "1991-01-01" @default.
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- W2094621285 title "Preliminary theoretical study of acrylonitrile and its methyl derivatives as monomers for cathodic electropolymerization" @default.
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- W2094621285 doi "https://doi.org/10.1002/qua.560400846" @default.
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