Add time:09/10/2019 Source:sciencedirect.com
The origin of two minor but enigmatic side bands in the Fourier-transform infrared spectrum (FTIR) of Acetone oxime (cas 127-06-0) vinyl ether is resolved with density functional theory calculations. A comparison of vibrational frequencies as computed with Hartree–Fock self-consistent-field theory and density functional theory is carried out for acetone oxime vinyl ether, and N-(3-nitrobenzylidene)-p-phenylenediamine. Implications for molecular electronics are discussed.
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