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Correlation of 13C-H spin-spin coupling constants and internuclear angles in cyclic molecules

✍ Scribed by Kurt Mislow

Publisher
Elsevier Science
Year
1964
Tongue
French
Weight
241 KB
Volume
5
Category
Article
ISSN
0040-4039

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✦ Synopsis

A linear function correlates the 13C-H nuclear spin-spin coupling constant J (in c.p.s.) and the fractional s-character (p,) of the carbon 8.0. from which the C-H bond is formed': Recently Foote* has reported that J in cycloelkcmes appears to be related to the internuclear C-C-C bond sngle 0, by 2 linear function. Similarly, Laszlo and Schleyer3 have observed 2 _ir.ear relationship between J and the C-CC internuclear bond angle in C-C&C systems.

Foote's data are reasonably approximated (Table ) by eqx~tion 2:

J= 203 -0.720 en 2 and from 1_ and 2 lt follows that Bn Is a linear f'unction of pH. Tnis result is surprising since "hybridization would be expected to be cl~re closely connected with interorbital then interatomic snglel:2.

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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor