Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Computational & Theoretical Chemistry called Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines, Author is Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M., which mentions a compound: 1195-58-0, SMILESS is N#CC1=CC(C#N)=CN=C1, Molecular C7H3N3, COA of Formula: C7H3N3.
The change in the proton affinity (PA) and basicity (GB) of pyridine with substituents have been considered by quantum mech. methods at the B3LYP/6-311++G(d,p) level of theory. The PA and GB values increase by the electron-donating substituents and decrease by the electron-withdrawing substituents. The effects of substituents on the PA and GB are approx. additive. The deviations of changes that are predicted from the additivity of substituent effects are generally lower than 30% from the calculated changes. Linear relationships are observed between the calculated PA values of substituted pyridines and the topol. properties of electron d., the mol. electrostatic potentials (MEP), and the N-H bond lengths. In addition, well-defined relations are established between the calculated PA values and the Hammett constants, and the reaction constant (ρ) has been calculated for the protonation reaction. With some exceptions, the effect of substituents are also additive on the electron d. and its Laplacian calculated at N-H BCP, and the MEP values calculated around the N atom.
If you want to learn more about this compound(Pyridine-3,5-dicarbonitrile)COA of Formula: C7H3N3, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(1195-58-0).
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