Ostrovskii, V.A.’s team published research in Zhurnal Organicheskoi Khimii in 29 | CAS: 63598-71-0

Zhurnal Organicheskoi Khimii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

Ostrovskii, V.A. published the artcileQuantum chemical study of five-membered nitrogen heterocycles. I. Acid-base properties of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Zhurnal Organicheskoi Khimii (1993), 29(7), 1297-302, database is CAplus.

Heat of formation of azoles (pyrrole through pentazole) was accurately predicted by PM3; values calculated by AM1 and MNDO methods did not satisfactorily agree with experiment Heats of formation were also calculated for azolate anions and azole conjugate acids. Proton affinities and ionization potentials were calculated for azoles and azolate anions (PA, IP, PA–, IP–, resp.). Excellent LFERs were established between pK values of azoles in aqueous media and calculated PA– and IP– values. For pentazole, pKa(predicted) was -2.1 ± 0.04, pKBH+(predicted) was -9.0 ± 0.3.

Zhurnal Organicheskoi Khimii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics