Open AccessEvolutionary algorithms to solve complicated NMR spectra
Author(s) -
W. Leo Meerts,
C. A. de Lange,
Adrian C. J. Weber,
E. Elliott Burnell
Publication year - 2009
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3061622
Subject(s) - spins , spectral line , nmr spectra database , symmetry (geometry) , conformational isomerism , chemistry , simple (philosophy) , chemical physics , statistical physics , molecular physics , computational chemistry , physics , molecule , condensed matter physics , mathematics , quantum mechanics , organic chemistry , philosophy , geometry , epistemology
The complexity of 1H NMR spectra of solutes in partially ordered solvents such as liquid crystals increases rapidly with the number of spins. Spectra of simple solutes with sufficient symmetry and containing not too many spins typically 8 are readily analyzed. The analysis of larger spin systems is more difficult, and often impossible. In this paper we present the application of a general automated evolutionary algorithm to solve the highly complex proton NMR spectrum of the 12-spin system pentane, a solute that interconverts rapidly among several symmetry-unrelated conformations. The interpretation of the spectral parameters that are obtained from the analysis requires the use of a model to connect relative orientational orders in symmetry-unrelated conformers. © 2009 American Institute of Physics. DOI: 10.1063/1.3061622
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