Application of 1195-58-0. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines. Author is Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M..
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.
There is still a lot of research devoted to this compound(SMILES：N#CC1=CC(C#N)=CN=C1)Application of 1195-58-0, and with the development of science, more effects of this compound(1195-58-0) can be discovered.
Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts