Conformation and configuration of tertiary amines via GIAO-derived (13)C NMR chemical shifts and a multiple independent variable regression analysis.

@article{Sebag2001ConformationAC,
  title={Conformation and configuration of tertiary amines via GIAO-derived (13)C NMR chemical shifts and a multiple independent variable regression analysis.},
  author={Albert B. Sebag and David A. Forsyth and M. M. Gaston Plante},
  journal={The Journal of organic chemistry},
  year={2001},
  volume={66 24},
  pages={
          7967-73
        }
}
The (13)C chemical shifts of six tertiary amines of unambiguous conformational structure are compared to predicted (13)C NMR chemical shifts obtained via empirically scaled GIAO shieldings for geometries from MM3 molecular mechanics calculations. An average deviation, absolute value of Deltadelta(av), of 0.8 ppm and a maximum deviation, absolute value of Deltadelta(max), of 2.8 ppm between predicted and experimental (13)C shifts of the six tertiary amines of unambiguous structure are found. In… CONTINUE READING
BETA

Topics from this paper.

Similar Papers

Loading similar papers…