Emenike BU1, Carroll WR, Roberts JD.
J Org Chem. 2013 Mar 1;78(5):2005-11. doi: 10.1021/jo302049z. Epub 2013 Jan 14.The conformational populations of cis-1,3-cyclopentanedicarboxylic acid (1) and its mono- and dianion were established in DMSO solution by comparing the vicinal proton–proton coupling constants (3J(HH)) obtained in solution to their theoretical counterparts. Geometries used for 3J(HH) theoretical estimation (using Karplus-type equations) were obtained from optimized structures at the B3LYP/6-31G(2d,2p) level. Read More