Searching for a good candidate to perform a chiral nuclear magnetic resonance experiment in disordered phase: A study of 8,9‐difluoro‐P‐hexahelicene

Abstract

Calculations of nuclear magnetic shielding polarizabilities of the P-hexahelicene and 8,9-difluoro-P-hexahelicene molecules have been accomplished at the CTOCD-DZ2/6-31G(d,p) level. Pseudoscalars of the nuclear magnetic shielding polarizability are the largest reported so far for second-row atoms. The rf voltage generated by the rotating chiral electric polarization, induced by the permanent magnetic dipole moment of the (19)F nuclei of the 8,9-difluoro-P-hexahelicene and by the spectrometer's magnetic field, is predicted to be ≈10 nV, that is, detectable with modern equipments.