A study of the possible and preferred site of protonation in 7-methyl-1,5,7-triazabicyclo[4,4,0]dec-5-ene by vibrational spectroscopic methods

A study of the possible and preferred site of protonation in 7-methyl-1,5,7-triazabicyclo[4,4,0]dec-5-ene by vibrational spectroscopic methods

The normal co-ordinate analysis have been carried out for 7-methyl-1,5,7-triazabicyclo[4,4,0]dec-5-ene (MTBD) and its three possible protonated tautomeric forms. The calculations and measured infrared (IR) spectra are consistent with a tautomeric species in which the proton is attached to an imine n...

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2001-03, Vol.57 (3), p.405-410
Hauptverfasser: Brzezinski, B, Schroeder, G, Rybachenko, V.I, Kozhevin, L.I
Format: Artikel
Sprache:eng
Schlagworte:
Aza Compounds - chemistry
Bridged Bicyclo Compounds - chemistry
Force field
Guanidines - chemistry
Molecular Conformation
Molecular Structure
Normal co-ordinate analysis
Protonated tautomer
Protons
Spectrophotometry, Infrared
Vibration
Vibrational spectrum
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Zusammenfassung:The normal co-ordinate analysis have been carried out for 7-methyl-1,5,7-triazabicyclo[4,4,0]dec-5-ene (MTBD) and its three possible protonated tautomeric forms. The calculations and measured infrared (IR) spectra are consistent with a tautomeric species in which the proton is attached to an imine nitrogen atom.
ISSN:1386-1425
DOI:10.1016/S1386-1425(00)00343-7