Probing heterocycle conformation with residual dipolar couplings.
Residual dipolar couplings (RDCs) obtained in a stretched polydimethylsiloxane gel are applied to determine the 7-membered ring conformation in a 2-phenyl-3-benzazepine derivative, and to simultaneously assign all methylene proton pairs using only (1)D(CH) RDCs and DFT molecular modelling data.
Gayathri
Chakicherla
C
Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, Pennsylvania 15213, USA.
de la Fuente
M Carmen
MC
Luy
Burkhard
B
Gil
Roberto R
RR
Navarro-Vázquez
Armando
A