First example of a high-level correlated calculation of the indirect spin–spin coupling constants involving tellurium: tellurophene and divinyl telluride-Reference-Cited by-同舟云学术

First example of a high-level correlated calculation of the indirect spin–spin coupling constants involving tellurium: tellurophene and divinyl telluride

Published:2013 Issue:31 Volume:15 Page:13101-13107
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rusakov Yury Yu.¹²³⁴⁵,Krivdin Leonid B.¹²³⁴⁵,Østerstrøm Freja F.⁶⁷⁸⁹,Sauer Stephan P. A.⁶⁷⁸⁹,Potapov Vladimir A.¹²³⁴⁵,Amosova Svetlana V.¹²³⁴⁵

Affiliation:

1. A.E. Favorsky Irkutsk Institute of Chemistry

2. Russian Academy of Sciences

3. Siberian Branch

4. 664033 Irkutsk

5. Russia

6. Department of Chemistry

7. University of Copenhagen

8. DK-2100 Copenhagen Ø

9. Denmark

Abstract

The¹²⁵Te–¹H spin–spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels, in agreement with experimental data.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2013/CP/C3CP51462E

Reference80 articles.

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2. Recent Advances in Theoretical Calculations of Indirect Spin–Spin Coupling Constants

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4. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

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