TY - JOUR
T1 - MO-Berechnungen an Heterocyclen, 24. Mitt.
T2 - Eine Interpretation der UPS der 2,2′-und 4,4′-Bipyridyle und deren N-Monoxide
AU - Klasinc, Leo
AU - Novak, Igor
AU - Rieger, Jürgen
AU - Scholz, Manfred
PY - 1981/6
Y1 - 1981/6
N2 - The He I photoelectron spectra (UPS) of the 2,2′- and 4,4′-bipyridyls and their mono-N-oxides habe been reported and interpreted on the basis of modified CNDO-type calculations. The calculations show that the sequence of the eigenvalues e{open}i is nearly independent from the dihedral angle around the central bond and that the different pattern of the e{open}i must be related to the different positions of the N-atoms. For the N-oxides an assignment is given up to 12eV using the calculated results. Furthermore, the conformations of these compounds has been discussed.
AB - The He I photoelectron spectra (UPS) of the 2,2′- and 4,4′-bipyridyls and their mono-N-oxides habe been reported and interpreted on the basis of modified CNDO-type calculations. The calculations show that the sequence of the eigenvalues e{open}i is nearly independent from the dihedral angle around the central bond and that the different pattern of the e{open}i must be related to the different positions of the N-atoms. For the N-oxides an assignment is given up to 12eV using the calculated results. Furthermore, the conformations of these compounds has been discussed.
KW - Bipyridyle mono-N-oxides
KW - CNDO-type calculation
KW - Conformation
KW - UPS
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U2 - 10.1007/BF00899772
DO - 10.1007/BF00899772
M3 - Article
AN - SCOPUS:34250246881
SN - 0026-9247
VL - 112
SP - 697
EP - 705
JO - Monatshefte für Chemie
JF - Monatshefte für Chemie
IS - 6-7
ER -