Exposing Hidden Alternative Conformations of Small Flexible Molecules in 2D NMR Spectroscopy Using 1H-15N HMBC
Two-dimensional 1H-15N HMBC NMR spectra of a well-known anticonvulsant-carbamazepine-dissolved in chloroform, recorded on an NMR spectrometer and obtained from quantum-chemical calculations prove the existence of hidden conformers in saturated solutions. A weaker influence of ring currents was revealed for the hidden conformation of carbamazepine dissolved in saturated solution, which provides a simple approach for discovering hidden conformations. Hidden conformers were found in three different solvents: dimethyl sulfoxide, chloroform, and dichloromethane.
physics.chem-ph↗