The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Pyridine-3,5-dicarbonitrile( cas:1195-58-0 ) is researched.Synthetic Route of C7H3N3.Skala, Vratislav; Kuthan, Josef published the article 《Molecular orbital study of the NMR and electronic spectra of monocyanopyridines, dicyanopyridines, and 2,4,6-tricyanopyridine》 about this compound( cas:1195-58-0 ) in Collection of Czechoslovak Chemical Communications. Keywords: mol orbitals cyaonopyridines; cyanopyridines mol orbitals; orbitals mol cyanopyridines; NMR cyanopyridines; electronic spectra cyanopyridines. Let’s learn more about this compound (cas:1195-58-0).
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.
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