Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts
Cory M. Widdifield, James D. Farrell, Jason C. Cole, Judith A. K. Howard, Paul Hodgkinson
Abstract
C chemical shifts from solid-state NMR experiments are proposed as an independent methodology in cases where DFT optimisation fails to resolve discrepancies.
Topics & Concepts
Density functional theoryChemical shiftCrystal (programming language)Crystal structure predictionCrystal structureComputational chemistryMaterials scienceChemistryCrystallographyChemical physicsComputer sciencePhysical chemistryProgramming languageAdvanced NMR Techniques and ApplicationsCrystallography and molecular interactionsMolecular spectroscopy and chirality