|
|||||
|
|
The calculation of 2J(HH) couplings in benzyl groups |
|
| Authors: | R. J. Abraham J. M. Bakke |
| Abstract: | The results of FPT/INDO theory together with the observed 2J(HH) coupling in benzyl groups (Ph · CH2X) leads to a simple equation 2J(HH) = A+B cos θ+C cos 2θ where θ is the C.C.C.X dihedral angle, and X = C,H. The extension to other X substituents can be obtained from additivity rules. |
| Keywords: | |