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Ten‐π ‐ electron nitrogen heterocyclic compounds. VIII. Semi‐empirical calculations of chemical‐shifts of ring‐protons and of methyl‐protons
Author(s) -
Paudler William W.,
Kuder James E.
Publication year - 1966
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570030107
Subject(s) - chemistry , ring (chemistry) , chemical shift , nitrogen , computational chemistry , electron , charge (physics) , organic chemistry , nuclear physics , physics , quantum mechanics
The chemical‐shifts of the ring protons and of the methyl protons of some unsub‐stituted and some methylpolyazanidenes have been calculated by a semi‐empirical method utilizing charge‐densities obtained from HMO calculations. The success of this method lies in the choice of the reference compound, pyrrocoline.