So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M. researched the compound: Pyridine-3,5-dicarbonitrile( cas:1195-58-0 ).Reference of Pyridine-3,5-dicarbonitrile.They published the article 《Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines》 about this compound( cas:1195-58-0 ) in Computational & Theoretical Chemistry. Keywords: pyridine substituent effect additivity proton affinity gas phase basicity. We’ll tell you more about this compound (cas:1195-58-0).
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.
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