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DEPENDENCE OF SPECTRAL PARAMETERS IN 1H AND 13C NMR SPECTRA OF AROMATIC COMPOUNDS UPON SUBSTITUENT SPATIAL-STRUCTURAL PECULIARITIES II. Investigation of the dependence of δi H basic spectral parameters in NMR 1H spectra of C6H5X monosubstituted benzenes upon substituent constants σ
Published: 01 November 2009 by MDPI in The 13th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: The dependences of differential spectral parameters (Δδi H) in spectra NMR 1H of monosubstituted benzenes C6H5X on substituent constants (σ) were investigated. The best correlation was founded for set of para-Brown's constants (σ+).
Keywords: NMR 1H spectra of monosubstituted benzenes, basic (δi H) and differential (Δδi H) spectral parameters, calculated average parameter of chemical shifts (CAP), substituent constants (σ), sets of constants (σ), Δδi H-σ and ΔCAP-σ dependencies, correlation coefficient R, “linearity degree” of dependencies Δδi H–σ and ΔCAP–σ