Peculiarities of NMR 1H and 13C Spectra of Alkyl Groups in Functionalized Linear Alkanes of the General Formula CH3(CH2)mY

Literature data of NMR 1H and 13C spectra of linear alkanes X–(CH2)n–Y (I), (where X = H; Y – 38 different substituents, including H and CH3) were considered. The new universal way of estimating the chemical shifts values of the methylene groups (δHCH2 = δHi, δCCH2 = δCi, i = 1–36) in I was proposed. The concept of it considers changes in the values δHi and δCi of each methylene groups in I (called as increments ΔδHi and ΔδCi ) as a result of conversion to I of a hypothetic alalkane –(CH2)k–(CH2)n–(CH2)l– (II) by replacing infinitely long fragments –(CH2)k– and –(CH2)l– of it with the substituents X and Y. Increments ΔδHi and ΔδCi for all substituent types were calculated and tabulated. The proposed method allows to calculate the δHi and δCi parameters for the unpublished NMR 1H and 13C spectra of long- and medium-chain compounds I. The example of calculations was given.