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Searching for a good candidate to perform a chiral nuclear magnetic resonance experiment in disordered phase: A study of 8,9‐difluoro‐ P ‐hexahelicene
Author(s) -
Monaco Guglielmo,
Zanasi Riccardo
Publication year - 2011
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20976
Subject(s) - chemistry , polarizability , electromagnetic shielding , chirality (physics) , dipole , polarization (electrochemistry) , nuclear magnetic resonance , magnetic dipole , magnetic moment , magnetic field , molecule , atomic physics , condensed matter physics , physics , nuclear physics , quantum mechanics , organic chemistry , chiral symmetry breaking , quark , nambu–jona lasinio model
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. Chirality, 2011. © 2011 Wiley‐Liss, Inc.