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Open Access Chemical Shift Tensors – Why Should We Care?

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This article is Open Access under the terms of the Creative Commons CC BY-NC-ND licence.

Chemical shift tensors give valuable insights into the nature and the relative energy of frontier orbitals and their analysis allows for rationalizing the reactivities of molecules. In this article, we point out the principles that allow for the analysis of chemical shift. Through selected, illustrative examples we show how one can relate chemical shift to molecular electronic structure and thus to reactivity.

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Keywords: CHEMICAL SHIFT TENSOR; FRONTIER MOLECULAR ORBITALS; NATURAL CHEMICAL SHIFT ANALYSIS; NMR SPECTROSCOPY; REACTIVITY DESCRIPTOR

Document Type: Research Article

Affiliations: 1: Department of Chemistry and Applied Biosciences, ETH Zürich Vladimir-Prelog-Weg 1-5, CH-8093 Zürich, Switzerland 2: Department of Chemistry and Applied Biosciences, ETH Zürich Vladimir-Prelog-Weg 1-5, CH-8093 Zürich, Switzerland. [email protected]

Publication date: April 1, 2019

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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