Hydrocarbon Macrocycle Conformer Ensembles and 13 C-NMR Spectra.
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ABSTRACT: NMR as a routine analytical method provides important three-dimensional structure information of compounds in solution. Here we apply the recently released CRENSO computational workflow for the automated generation of conformer ensembles to the quantum mechanical calculation of 13 C-NMR spectra of a series of flexible cycloalkanes up to C20 H40 . We evaluate the computed chemical shifts in comparison with corresponding experimental data in chloroform. It is shown that accurate and properly averaged theoretical NMR data can be obtained in about a day of computation time on a standard workstation computer. The excellent agreement between theory and experiment enables one to deduce preferred conformations of large, non-rigid macrocycles under ambient conditions from our automated procedure.
SUBMITTER: Bohle F
PROVIDER: S-EPMC9303527 | biostudies-literature |
REPOSITORIES: biostudies-literature
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