ChemNMR Limitations

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The program handles the following elements:

H, D, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Fr, Ra, Ac, Th, Pa, U, Nep, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr. Functional groups are expanded automatically.

In case of ¹H NMR, it estimates shifts of about 90% of all CH_x-groups with a standard deviation of
0.2- 0.3 ppm. The use of polar solvents may strongly increase these deviations. It does not estimate shifts of hydrogen atoms bonded to heteroatoms because they are significantly affected by solvents, concentration, impurities, and steric effects.

In case of ¹³C NMR, it estimates over 95% of the shifts with a mean deviation of -0.29 ppm and standard deviation of 2.8 ppm.

For more information see:

Fürst, A.; Pretsch, E. Anal. Chim. Acta 1990, 229, 17.

Pretsch, E.; Fürst, A.; Badertscher M.; Bürgin, R.; Munk, M. E. J. Chem. Inf. Comp. Sci. 1992, 32, 291-295.

Bürgin Schaller, R.; Pretsch, E. Anal. Chim. Acta 1994, 290, 295.

Bürgin Schaller, R.; Arnold, C.; Pretsch, E. Anal. Chim. Acta 1995, 312, 95-105.

Bürgin Schaller, R.; Munk, M. E.; Pretsch, E. J. Chem. Inf. Comput. Sci.1996, 36, 239-243.