ChemInform Abstract: Reactions of Azinium Cations. Part 8. Electronic Structure of 3‐Substituted 1,2,4‐Triazines, Their Protonation, Quaternization, and Reactions with Nucleophiles.

Six‐Membered Heterocycles: Triazines, Tetrazines and Other Polyaza Systems

“…Thus, the H€ uckel method was used to calculate the p-electron energies [137,138], the electronic excitation energies and intensities were calculated by the RPAC molar properties program [139], the electronic state of 1,2,4-triazines were obtained [140] and the ionization energies were calculated by the outler valence Green function technique (OVGF) [141]. The CNDO/2 method has been used to calculate the sites of protonation and alkylation [142]. The acidities and basicities of 2 have been calculated by the MOSP method [143].…”