Conformation and Configuration of Tertiary Amines via GIAO-Derived 13C NMR Chemical Shifts and a Multiple Independent Variable Regression Analysis

• Published in: Journal of organic chemistry Vol. 66; no. 24; pp. 7967 - 7973
• Main Authors: Sebag, Albert B, Forsyth, David A, Plante, Marc A
• Format: Journal Article
• Language: English
• Published: American Chemical Society 30.11.2001

The 13C chemical shifts of six tertiary amines of unambiguous conformational structure are compared to predicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings for geometries from MM3 molecular mechanics calculations. An average deviation, |Δδ|av, of 0.8 ppm and a maximum de...