Rashid, Al Mamunur Md.’s team published research in Theoretical Chemistry Accounts in 134 | CAS: 14544-45-7

Theoretical Chemistry Accounts published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Application of 5-Nitro-1H-1,2,3-triazole.

Rashid, Al Mamunur Md. published the artcileHeat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme, Application of 5-Nitro-1H-1,2,3-triazole, the publication is Theoretical Chemistry Accounts (2015), 134(11), 1-11, database is CAplus.

Heats of formation (ΔHf) of various nitro-substituted azoles were predicted by Gaussian-4 MP2 combining with systematic fragmentation method (SFM), G4MP2-SFM. The overall mean absolute deviations and root-mean-square deviations of the particular opt-G4SFM(1,2) scheme are 2.0 and 2.6 kcal/mol, resp., on the predictions of 48 mols. Overall, each addnl. nitrogen in the azole ring increases ΔHf by 10-30 kcal/mol. While the effect of the NO2 substitution to carbon (NO2(C)) is minor, that to nitrogen (NO2(N)) increases ΔHf by 15-32 kcal/mol. In addition, we found that second-neighbor contribution is also significant for nonbonding interactions between NO2 groups, which increase ΔHf by 3-4 kcal/mol.

Theoretical Chemistry Accounts published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Application of 5-Nitro-1H-1,2,3-triazole.

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