83553-86-0Relevant articles and documents
Gas-Phase Thermolysis of Pyrazolines, 3. - Electronic Structure and Gas-Phase Pyrolysis of 4-Substituted 3,5,5-Trialkyl-3,5-dihydro-4H-1,2,3-triazoles Studied by Photoelectron Spectroscopy and Semiempirical Calculations
Kindermann, Markus Karl,Kowski, Klaus,Rademacher, Paul,Quast, Helmut
, p. 2683 - 2690 (2007/10/02)
The PE spectra of the 3,5-dihydro-4H-1,2,3-triazoles 1-3 have been recorded.The ionization potentials have been assigned to molecular orbitals on the basis of MNDO, AM1, and PM3 calculations.The most important occupied MOs are characterized as ?NNN, ?C=X (X = O, NCH3, CH2), nN-3, n+NN, n-NN and nX.The gas-phase thermolyses of 1-3 have been studied by PE-controlled real-time gas analysis.After extrusion of molecular nitrogen, the remaining reactive species cyclize to three-membered rings.At higher temperatures and in flash vacuum pyrolysis, subsequent reactions lead to smaller acyclic compounds. - Key Words: Electronic structure / Photoelectron spectroscopy / Gas-phase thermolysis / Pyrolysis / 4H-1,2,3-Triazoles, 3,5-dihydro- / Semiempirical MO calculations