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. Author manuscript; available in PMC: 2015 Dec 21.
Published in final edited form as: Int J Eng Res Technol (Ahmedabad). 2014 Sep 6;3(8):1575–1582.

Tab. 2.

Calculated isotropic 31P NMR data using hexachlorophosphazene in CDCl3 as a reference (351.28ppm), for vicinal (cis) Substituted amino alcohols, diamines, and diols by chain length. Calculated using DFT (B3LYP/6-31G(dp)).

X-(CH2)n-Y O-(CH2)n-N N-(CH2)n-N O-(CH2)n-O
Number of Atoms PClR (ppm) PClR (ppm) PCl2 PClR PClR PCl2 PClR PClR PCl2
3 29.53 24.16 38.48 28.00 28.00 34.98 27.16 27.16 42.41
4 32.32 21.87 45.50 28.60 22.20 43.27 33.93 23.37 45.21
5 17.09 19.25 41.89 17.45 17.45 39.86 15.12 21.26 41.17
6 14.24 15.11 39.62 15.85 15.43 38.52 14.11 11.06 40.51
7 10.55 12.18 38.11 11.59 13.20 36.61 12.39 8.76 39.01
8 12.84 12.87 39.59 14.16 4.70 41.91 11.45 13.57 41.50
9 11.88 16.13 41.65 4.88 18.13 42.26 14.07 8.40 42.44