A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. © 1986, American Chemical Society. All rights reserved.
|Journal||Journal of Organic Chemistry|
|Publication status||Published - 1 Jan 1986|