Comparative structural connectivity spectral

Second, even if the number of knowns in Eq. (5) were greater than or equal to the number of unknowns, a new type of uncertainty would be observed. As stated previously, we set the values of the S vector to (0,1), i.e., the parameters derived from the spectrum are crisp. From the values of these parameters assigned to the vertices, the structure of the unknown molecule (given by the elements a of the adjacency matrbc) is to be deduced. From a graph-theoretical point of view these vertices may be considered as colored by different spectral parameters, e.g., chemical shifts from NMR spectra, or by frequencies in IR spectroscopy, etc. This can be done by assignment of these parameters to the corresponding atoms. The assignment procedure implies that the experimental values are compared with values assumed or evaluated from the structure. Insofar as these parameters are functions of the atom connectivity environment, they are widely used to elucidate structural connectivity. Several severe problems... 

IR spectra of pyridazines and polypyridazines were studied with respect to interactions with the side chain. The IR spectral shift due to hydrogenbonding between methanol and pyridazine (and other azines) was determined the Av was compared with the pK . In connection with the structure of maleic hydrazide and its methyl derivatives, the Raman spectrum of the 1,2-dimethyl derivative was recorded and helped to explain the anomalously low reported IR carbonyl frequency. The laser Raman polarization spectrum of the lattice vibrational region of pyridazine was reported. ... 

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