Unexpected triaxial preferences in some all- syn 1,3,5-trifluorocyclohexanes.

Cihang YuBruno A PiscelliNawaf Al Maharik David Bradford Cordes Alexandra M Z Slawin Rodrigo A Cormanich David O'Hagan

Published in: Chemical communications (Cambridge, England) (2022)

Theory and solution NMR indicate that all- syn 1,3,5-trifluorocyclohexane 5 adopts the expected tri-equatorial conformation, however in the solid state the more polar triaxial conformation is observed. This and the favoured conformations of substituted (Me, OMe, NH(CO)Me, NHBoc) derivatives of 5 are investigated to explore triaxial C-F preferences.

Keyphrases

solid state
molecular dynamics simulations
crystal structure
decision making
molecular docking
room temperature
atomic force microscopy
ionic liquid
magnetic resonance
mass spectrometry
perovskite solar cells