Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds

Author:

Hayashi Satoko1234,Matsuiwa Kohei1234,Nakanishi Waro1234

Affiliation:

1. Department of Material Science and Chemistry

2. Faculty of Systems Engineering

3. Wakayama University

4. Wakayama 640-8510, Japan

Abstract

The relativistic effects on σ(Te), σ(Se), and σ(S) were evaluated separately by scalar and spin–orbit terms for various species containing Te, Se, and S nuclei. The applicability of σt(Te)Rlt-so to analyze δ(Te)obsd and the trend in the nuclei are discussed.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Reference95 articles.

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3. Calculation of NMR and EPR Parameters; Theory and Applications, ed. M. Kaupp, M. Bühl and V. G. Malkin, Wiley-VCH, Weinheim, 2004

4. Introduction to Relativistic Quantum Chemistry, ed. K. G. Dyall and K. Fægli Jr, Oxford University Press, Oxford, New York, 2007

5. Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, ed. M. Reiher and A. Wolf, Wiley-VCH, Weinheim, 2009

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