title: CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives.
abstract: Chiral discrimination by nuclear magnetic resonance (NMR) spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor. Coupled Cluster Singles and Doubles-Quadratic Response (CCSD-QR) calculations inside the continuous translation of the origin of the current density formalism have been carried out to determine the effects of basis set, electron correlation, and gauge translation on the determination of this magnitude in oxaziridine derivatives. Inclusion of electronic correlation is needed for adequately describing the pseudo-scalar for the heavier nuclei, making CCSD a rigorous and affordable method to compute these high order properties in medium-sized molecules. The observable magnitudes for chiral discrimination (produced RF voltage and required electric field) are calculated. Half of the considered molecules show values of the observable magnitudes near the lower limit for experimental detection. Nuclei (19)F, (31)P, and (79)Br produce the largest values of RF voltage (50-80 nV). Moreover, (31)P and (79)Br are the nuclei requiring smallest electric fields (3 MVm(-1)) to separate the NMR signals, being then suitable for both the techniques.
authors: Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia. via Campi 183, 41100, Modena, Italy.
authors: Stefano
authors: S
authors: Pelloni
authors: Inmaculada García
authors: IG
authors: Cuesta
keywords: CCSD; chiral discrimination; complete basis set; shielding polarizability