with 1,2- Correction
with spectrum		 with 1,2- Correction
numerical		 without 1,2- Correction
with spectrum		 without 1,2- Correction
numerical
Benzenes Benzenes Benzenes Benzenes
Pyridines Pyridines Pyridines Pyridines
Pyridazines Pyridazines Pyridazines Pyridazines
Pyrimidines Pyrimidines Pyrimidines Pyrimidines
Pyrazines Pyrazines Pyrazines Pyrazines
Biphenyles Biphenyles Biphenyles Biphenyles
2,2'- Bipyridyles 2,2-'Bipyridyles 2,2'- Bipyridyles 2,2'-Bipyridyles
4,4'- Bipyridyles 4,4'Bipyridyles 4,4'- Bipyridyles 4,4'Bipyridyles

available Substituents

New Calculation scripts

This scripts are all in one scripts (Correction and spectrum )!!
Naphthaline
Chinoline
available Substituents
You can download the HTML formated Overview over this substituents here (122880 bytes)!!
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Terms and conditions of use

  1. This service is free for all!
  2. If you use results from this programs, please give us credits in the resulting publications. You can quote one or more of our publications about this increment calculation system (see below).
  3. Feedback is needed. Please send us comments, suggestions,questions, problems and errors.

References

1. Computer Application of an Incremental System for Calculating the 13 C NMR Spectra of Aromatic Compounds -
2.St. Thomas, I. Brühl, D. Heilmann, E. Kleinpeter
13C NMR Chemical Shift Calculation for some substituted Pyridines: A Comperative Consideration
J. Chem. Inf. Comp. Sci. 37, 726, 1997
The additional material for this paper:
  1. Monosubstituted Pyridines
  2. Disubstituted Pyridines
  3. Trisubstituted Pyridines