Quantum Chemical Determination of the Molecular Structure of 1,2,4-Triazole and the Calculation of its Infrared Spectrum

Millimeter/Submillimeter-wave Spectroscopy and the Semi-experimental Equilibrium (reSE) Structure of 1H-1,2,4-Triazole (c-C2H3N3)

“…The structure of 1,2,4-triazole has been the focus of multiple studies, involving X-ray crystallography, , microwave spectroscopy, electron diffraction, and computational methods. − The rotational constants reported in the gas-phase microwave work were determined for only three isotopologues, which did not provide sufficient information to adequately determine its structural parameters (1 H -1,2,4-triazole has 13 independent structural parameters, which require a minimum of seven isotopologues to provide a sufficient number of independent moments of inertia for a complete structure determination). The structure was further analyzed by electron diffraction, resulting in additional experimentally determined structural parameters, to a 3σ uncertainty of 0.004–0.01 Å for bond distances and 0.5–1.3° for bond angles.…”

Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties

“…The rapidly developing new technologies, especially in the field of engines for advanced aircraft, stimulate great interest in the creation of high-energy materials for various purposes. In the recent time, modern computer technologies have played an increasingly important role in the creation of new materials with specific properties [1][2][3].…”