ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH2=CH—C≡N, cis- and trans-2-butenenitrile, CH3—CH=CH—C≡N, 3-butenenitrile, CH2=CH—CH2—C≡N, and 2-methyl-2-propenenitrile, CH2=C(CH3)—C≡N 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.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400846
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