In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Molecular orbital study of the NMR and electronic spectra of monocyanopyridines, dicyanopyridines, and 2,4,6-tricyanopyridine, published in 1970, which mentions a compound: 1195-58-0, mainly applied to mol orbitals cyaonopyridines; cyanopyridines mol orbitals; orbitals mol cyanopyridines; NMR cyanopyridines; electronic spectra cyanopyridines, Recommanded Product: Pyridine-3,5-dicarbonitrile.
The Hueckel MO and SCF methods gave identical results in the determination of quantum-chem. characteristics of 10 cyanopyridines. A good agreement between the exptl. absorption curves and electronic transitions, calculated by the limited configuration interaction (LCI) method, was obtained in the electronic spectra. In the PMR spectra, there was an improved correlation with the exptl. data in the use of the SCF method only in the case of chem. shifts and π-electron d. The application of the SCF orbitals in the place of Hueckel MO in the LCI calculation of the electronic spectra did not improve significantly the description of the π-electron structure of the compounds studied.
Here is just a brief introduction to this compound(1195-58-0)Recommanded Product: Pyridine-3,5-dicarbonitrile, more information about the compound(Pyridine-3,5-dicarbonitrile) is in the article, you can click the link below.
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