One and Multiple Bonds Interatomic Spin-Spin Coupling in η6-Cymene RuII of 3,5-Dimethyl-, 3,5-Dicarboxylic-, and 5-Phenyl-pyrazole DerivativesReportar como inadecuado




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Journal of Spectroscopy - Volume 2015 2015, Article ID 832045, 11 pages -

Research ArticleDepartment of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa

Received 20 September 2015; Revised 7 November 2015; Accepted 15 November 2015

Academic Editor: Artem E. Masunov

Copyright © 2015 Adebayo A. Adeniyi and Peter A. Ajibade. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The changes in the interatomic distances and the corresponding spin-spin coupling as a result of the hydrolysis of the ruthenium complexes and the effects of different derivatives of the pyrazole ligands and the substituents methyl, carboxylic, and phenyl on the pyrazole rings were studied. A good agreement was obtained between the experimental and the theoretical proton NMR. Significant changes are observed in the isotropic and anisotropic shielding tensor of the atoms and related spin-spin coupling of their bonds due to hydrolysis of the complexes. This observation gives more insight into the known mechanism of activation of the ruthenium complexes by hydrolysis. There are no direct effects of interatomic distances on many of the computed spin-spin couplings with the exception of

JRu-N which shows significant changes especially within the pair of

JRu-N in the complexes with two nitrogen atoms of the bis-pyrazole moiety. The magnitude of interatomic spin-spin coupling of the Ru-X follows the order of Ru-Cl > Ru-N > Ru-C > Ru-O. The Ramsey term Fermi contact FC has the most significant contribution in most of the computed spin-spin interactions except in

JRu-Cl and

J which are predominantly defined by the contribution from the paramagnetic spin orbit PSO.





Autor: Adebayo A. Adeniyi and Peter A. Ajibade

Fuente: https://www.hindawi.com/



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