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NMR SPECTRA OF BICYCLIC COMPOUNDS ORIENTED IN THE NEMATIC PHASE – 2. THE SPECTRUM OF PHTHALAZINE.
The spectrum of the molecule is investigated in the nematic phase of a mixture of 80% 4-ethoxybenzylidene-4-n-butyl aniline and 20% o-carbobutoxy-4-oxybenzoic acid ethoxy phenyl ester. Values of the indirect spin-spin coupling constants are determined. The geometry of the proton skeleton of the molecule is iteratively computed. The phenyl part of the molecule has been found to be distorted compared to the benzene structure. The distance between the protons in the pyridazine part of the ring is found to be smaller than the para H-H distance in tha phenyl part. The molecule orients preferentially with its C//2-axis parallel to the direction of the magnetic field (S//c//2 equals 0. 1864). The axis normal to the plane has the most negative S-value ( minus 0. 1703).
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Reference£º
Phthalazine – Wikipedia,
Phthalazine | C8H6N233 – PubChem