Computations of the chirality-sensitive effect induced by an antisymmetric indirect spin–spin coupling. (19th May 2018)

• Record Type: Journal Article
• Authors: Garbacz, Piotr
• Is Part Of: Molecular physics. Volume 116:Number 10(2018)
• Page Start: 1397
• Page End: 1408
• Publication Date: 2018-05-19
• Subjects: Chirality -- indirect spin–spin coupling -- antisymmetry; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1432904
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Results of quantum mechanical computations of the antisymmetric part of the indirect spin–spin coupling tensor, , performed using the coupled-cluster method, the second-order polarisation propagator approximation, and the density functional theory for 25 molecules and nearly 100 spin–spin couplings are reported. These results are used for an estimation of the magnitude of the recently proposed liquid-state nuclear magnetic resonance chirality-sensitive effect, which allows to determine the molecular chirality directly, i.e. without the need for the application of any chiral agent. The following were found: ( i ) the antisymmetry J ⋆ is usually larger for the coupling between spins separated by two chemical bonds in comparison with the coupling through one bond, ( ii ) promising samples are those which contain fluorine, and ( iii ) the antisymmetry of the spin–spin coupling tensor is of the order of a few hertz for commercially available chemical compounds. Therefore, the relevant property of the experiment, the pseudoscalar J c, for them is of the order of 1 nHz m/V. Abstract :