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Read e-book online Calculation of NMR and EPR Parameters: Theory and PDF

By Martin Kaupp, Michael B?hl, Vladimir G. Malkin

ISBN-10: 3527307796

ISBN-13: 9783527307791

ISBN-10: 3527604960

ISBN-13: 9783527604968

This can be the 1st publication to provide the required quantum chemical tools for either resonance forms in a single convenient quantity, emphasizing the an important interrelation among NMR and EPR parameters from a computational and theoretical aspect of view.Here, readers are given a vast evaluate of all of the pertinent subject matters, equivalent to uncomplicated concept, methodic concerns, benchmark effects and functions for either spectroscopy tools in such fields as biochemistry, bioinorganic chemistry in addition to with varied substance periods, together with fullerenes, zeolites and transition steel compounds. The chapters were written through top specialists in a given quarter, yet with a much broader viewers in mind.The result's the traditional reference at the subject, serving as a advisor to the easiest computational equipment for any given challenge, and is therefore an imperative software for scientists utilizing quantum chemical calculations of NMR and EPR parameters.A must-have for all chemists, physicists, biologists and fabrics scientists who desire to increase their learn via quantum chemical calculations of magnetic resonance information, yet who're now not inevitably experts in those tools or their purposes. additionally, experts in a single of the subdomains of this extensive box might be thankful to discover right here an summary of what lies past their very own quarter of concentration.

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M. H. L. Pryce, Phys. Rev. 1950, 80, 1107. M. H. L. Pryce, Proc. Phys. Soc. A 1950, 63, 25. A. Abragam, M. H. L. Pryce, Proc. Phys. Soc. A 1950, 63, 409. A. Abragam, J. Horowitz, M. H. L. Pryce, Proc. R. Soc. London Ser. A 1955, 230, 169. J. S. Griffith, Mol. Phys. 1960, 3, 79. A. Bencini, D. Gatteschi, EPR of Exchange Coupled Systems, Springer, Heidelberg 1990. H. Primas, Chemistry, Quantum Mechanics and Reductionism, Springer, Berlin 1981. K. H. W. Stevens, Proc. R. Soc. London, Ser. A 1953, 219, 542.

Chem. Phys. 1956, 24, 764. H. M. McConnell, J. Chem. Phys. 1958, 28, 1188. H. M. McConnell, D. B. Chesnut, J. Chem. Phys. 1958, 28, 107. H. S. Jarret, J. Chem. Phys. 1956, 25, 1289. R. Bersohn, J. Chem. Phys. 1956, 24, 1066. M. Karplus, G. K. Fraenkel, J. Chem. Phys. 1961, 35, 1312. A. D. McLachlan, H. H. Dearman, R. Lefebvre, J. Chem. Phys. 1960, 33, 65. C. Heller, H. M. McConnell, J. Chem. Phys. 1960, 32, 1535. 71 G. T. Babcock, M. Espe, C. , Acta Chem. Scand. 1997, 51, 533. 72 A. D. McLachlan, Mol.

In 1953 Weissman [5] observed for the first time the EPR spectrum of such a radical and correctly attributed the rich structure observed to the proton hyperfine coupling (HFC) (the first inorganic, transition metal free radical EPR was also seen by Weissman and co-workers in (SO3)2(NO)2– in 1952 [6]). In 1953 an important observation was made by Owen and Stevens who for the first time observed the hyperfine structure due to the coordinating ligands in IrCl62– [7]. Subsequently EPR evolved in basically three communities which were studying organic radicals and biradicals, open shell transition metal ions, and small inorganic radicals in the gas phase or by matrix isolation techniques respectively.

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Calculation of NMR and EPR Parameters: Theory and Applications by Martin Kaupp, Michael B?hl, Vladimir G. Malkin

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