A molecular modelling approach to the analysis of complex molecules with significant conformational freedom is described as it relates to proposed humic acid building blocks. The structures assessed are derivatives of Steelink's and possess multiple chiral centers, and therefore multiple conformational isomers. The approach used finds the relative energies of a series of stereoisomers and suggests that the building block is stabilized by secondary chemical interactions. A consistent set of low energy structures were produced by conformational searching. Comparisons of structural characteristics from the modelling study with NMR and CD analyses suggest that the structures obtained are reasonable.
© 2003-2012 by Lawrence T. Sein. All rights reserved.
Send questions to: lseinjr@hotmail.com