Indirect Nuclear ⁷⁷Se–⁷⁷Se Spin–Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations

Author: Wrackmeyer Bernd

Source: Structural Chemistry, Volume 16, Number 1, February 2005 , pp. 67-71(5)

Publisher: Springer

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Abstract:

Calculations of the isotropic indirect nuclear spin–spin coupling constants ⁿJ(⁷⁷Se,⁷⁷Se) (n = 1,2,3) have been carried out at the B3LYP/6-311+G(d,p) level of theory. The compounds considered were non-cyclic and cyclic diselanes 1, boryl-substituted diselanes 2, dichlorodiselane 4, selenium Se₈, Se₆, Se₅ and various mixed selenium sulfides 3, and the bis(ethylene)tetraselenafulvalene (TSeF) 5. In comparison with experiment, both magnitude and sign, if available, were reproduced. The Coupled Perturbed DFT method gave the total coupling constant and the contributions arising from the Fermi contact term (FC), the spin-dipole (SD) and the spin.orbital terms (PSO and DSO). FC contributions play a minor role in most cases when compared with the non-contact terms.SD and PSO.

Keywords: MO calculations; NMR coupling constants; diselanes; selenium; selenium sulfides; tetraselenafulvalene

Document Type: Research article

DOI: http://dx.doi.org/10.1007/s11224-005-1087-y

Affiliations: 1: Anorganische Chemie II, Universität Bayreuth, D-95440, Bayreuth, Germany, Email: b.wrack@uni-bayreuth.de

Publication date: 2005-02-01