DFT-calculated structures based on 1H NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies

摘要: Abstract DFT calculations of 1H NMR chemical shifts, using various functionals and basis sets, the conductor-like polarizable continuum model discrete solute-solvent hydrogen bond interactions have been used to derive solution structures methyl salicylate 2,5-dihydroxybenzoate. We demonstrate that very good agreement between experimental computed shifts can be obtained for sets. The in were compared with recently reported X-ray structure, solved by crystalline-sponge method, single-crystal structure It is demonstrated information provided about significantly more precise than methods.