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Gasphasenthermolyse von Pyrazolinen, 3 [1] . Elektronische Struktur und Gasphasenpyrolyse von 4‐substituierten 3,5,5‐Trialkyl‐3,5‐dihydro‐4 H ‐1,2,3‐triazolen untersucht durch Photoelektronenspektroskopie und semiempirische Rechnungen
Author(s) -
Kindermann Markus Karl,
Kowski Klaus,
Rademacher Paul,
Quast Helmut
Publication year - 1993
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19931261218
Subject(s) - chemistry , mndo , gas phase , molecular orbital , pyrolysis , flash vacuum pyrolysis , crystallography , nitrogen , ionization energy , molecule , medicinal chemistry , ionization , organic chemistry , ion
Gas‐Phase Thermolysis of Pyrazolines, 3 [1] . – Electronic Structure and Gas‐Phase Pyrolysis of 4‐Substituted 3,5,5‐Trialkyl‐3,5‐dihydro‐4 H ‐1,2,3‐triazoles Studied by Photoelectron Spectroscopy and Semiempirical Calculations The PE spectra of the 3,5‐dihydro‐4 H ‐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 π NNN , π C=X (X = O, NCH 3 , CH 2 ), n N‐3 , n NN + , n NN – and n X . 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.