An in-depth DFT computational investigation (B97-2/cc-pVTZ level) of the 1H and 13C NMR spectra of the recently disputed natural substance hexacyclinol, including J(1H,1H) couplings, is presented. Structures 1 and 2 have been compared with regard to the suggested possibility that two molecules have very similar NMR spectra as to be indistinguishable. Despite a remarkable similarity of functional groups present, the two calculated spectra differ in many features related both to chemical shifts and connectivities.
Can two molecules have the same NMR spectrum? Hexacyclinol revisited
SAIELLI G;BAGNO, ALESSANDRO
2009
Abstract
An in-depth DFT computational investigation (B97-2/cc-pVTZ level) of the 1H and 13C NMR spectra of the recently disputed natural substance hexacyclinol, including J(1H,1H) couplings, is presented. Structures 1 and 2 have been compared with regard to the suggested possibility that two molecules have very similar NMR spectra as to be indistinguishable. Despite a remarkable similarity of functional groups present, the two calculated spectra differ in many features related both to chemical shifts and connectivities.
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