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Structures and 1 H‐chemical shifts of conjugation deficient hydrocarbons
Author(s) -
Vogler H.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300110
Subject(s) - chemical shift , chemistry , proton , computational chemistry , bond length , hydrocarbon , chemical physics , molecule , organic chemistry , physics , nuclear physics
The geometrical and electronic structures and the 1 H‐chemical shifts of some conjugation deficient hydrocarbons and their benzenoid isomers 1–3 which consist of two concentric perimeters have been studied by means of semiempirical procedures. Conclusions on the importance of macrocyclic annulenoid conjugation are drawn from the bond lengths pattern and the proton shifts in these compounds.