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Intramolecular non-bonded interactions and 13C NMR chemical shifts

✍ Scribed by Ruth Pachter; Philippus L. Wessels

Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
360 KB
Volume
27
Category
Article
ISSN
0749-1581

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✦ Synopsis

The recently proposed empirical analysis of 8and y-SCS in terms of the local non-bonded van der Waals and electrostatic intramolecular interaction energies is extended to an application for the "C NMR chemical shifts (6) of primary, secondary and tertiary carbon atoms of numerous classes of unsubstituted hydrocarbons of varied degrees of strain. A correspondence is established between the (EVaJM local non-bonded interactions of tertiary carbon atoms and the theoretically evaluated up shielding constants, and also between 6(13C-prim); 6('3C-sec) and the non-bonded part of the molecular potential which describes binding energies in ESCA. In addition, it is shown that the 6("C) values of primary, secondary or tertiary carbon atoms at positions 8 and y to an OH substituent, in a variety of mono-and di-hydroxy aliphatic molecules, are related to the local Evaw and Eeharge interaction energies.

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