Hydrocarbon Macrocycle Conformer Ensembles and ¹³ C‐NMR Spectra

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 automated generation conformer ensembles to quantum mechanical calculation 13 C‐NMR spectra series flexible cycloalkanes up C 20 H 40 . We evaluate computed chemical shifts comparison with corresponding experimental data chloroform. It is shown that accurate and properly averaged theoretical can be obtained about day computation time on standard workstation computer. The excellent agreement between theory experiment enables one deduce preferred conformations large, non‐rigid macrocycles under ambient conditions from our procedure.