Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations-Reference-Cited by-同舟云学术

Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations

Published:2014 Issue:27 Volume:16 Page:14298-14308
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Alkan Fahri¹²³,Dybowski C.¹²³

Affiliation:

1. Department of Chemistry and Biochemistry

2. University of Delaware

3. Newark, USA

Abstract

A ZORA/DFT investigation of the NMR chemical shielding of a suite of ¹⁹⁹Hg-containing solid materials shows the importance of calculations with the molecular-cluster method.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01682C

Reference67 articles.

1. E. D. Becker , High Resolution NMR: Theory and Chemical Applications , Academic Press , San Diego , 3rd edn, 2000

2. M. J. Duer , Introduction to Solid-State NMR Spectroscopy , Wiley-Blackwell , Oxford , 2nd edn, 2005

3. Chemical shift tensors: Theory and application to molecular structural problems

4. Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules

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