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Proton spin coupling constants in cycloalkenes

✍ Scribed by V. N. Solkan; N. M. Sergeyev

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
515 KB
Volume
6
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The proton‐proton coupling constants in cyclopentadiene, cyclohexadiene, cycloheptatriene, cyclooctatetraene, cyclopentene and cyclohexene have been calculated using the finite perturbation INDO method. The carbon geometry was taken from the corresponding electron diffraction studies. The theory gives satisfactory agreement with experiment. In terms of the many factor structural model, distance and angle distortions have been studied in ethylene, cis‐1,3‐butadiene and cis‐2‐butene. It has been established that these distortions produce noticeable changes only for those protons whose co‐ordinates are changed. The coupling constants across three, four and five bonds are discussed separately in connection with the structural factors and the σ–π contribution. Finally, variations in the proton co‐ordinates in cyclopentadiene are used to optimize the proton couplings.

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