Indirect Nuclear 77Se–77Se Spin–Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations
Author: Wrackmeyer Bernd1
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: 10.1007/s11224-005-1087-y
Affiliations: 1: Anorganische Chemie II, Universität Bayreuth, D-95440, Bayreuth, Germany, Email: b.wrack@uni-bayreuth.de
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