•  
  •  
 

Turkish Journal of Chemistry

DOI

-

Abstract

A previous model for the calculation of C-13 chemical shifts is modified by replacement of 3 parameters representing the p-character of carbon atom in cyclic systems with a single parameter aiming for the development of a new set of parameters with a wide range of application for the calculation of C-13 NMR chemical shifts. The considered systems are cyclohexanes, trans decalins, and a number of hypothetical polycyclic 6-member ring hydrocarbons. The developed parameters include a combination of quantum mechanical and statistical methods. They are based on 2 factors: through bond (electronic) effect represented by the partial electronic charge on the tested carbon, and long-range (steric) effect expressed in terms of proton-proton interactions. The results of this study are compared to those of previous studies and sometimes are preferable.

First Page

479

Last Page

490

Included in

Chemistry Commons

Share

COinS