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Complete assignment and additivity rule for 1H and 13C chemical shifts of non-planar, nonacyclic aromatic hydrocarbons

✍ Scribed by Toyotoshi Ueda; Satoshi Iwashima; Junji Aoki; Minoru Takekawa

Book ID
102952450
Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
628 KB
Volume
33
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Complete assignments of ^1^H and ^13^C NMR spectra were made for heptacyclic peropyrene and five isomers of dibenzoperopyrenes, using 2D correlation spectroscopic techniques of homonuclear HH‐COSY and NOESY and heteronuclear CH‐COSY and HMBC methods. New additivity rules of ^1^H and ^13^C chemical shift values were established for compounds having two types of benzene ring condensation. All ^1^H chemical shifts were satisfactorily interpreted by a very simple magnetic point dipole model. This model includes net contributions from each constituent benzene ring due to the ring current anisotropy and permits some ring planes to deviate from the mean molecular plane. The conjugated ring currents are consistent with the chemical shifts. Thus, the aromatic properties are normal even if the molecular skeleton is considerably deformed and becomes non‐planar.

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