Issue 4, 2000
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Geometry and GIAO-DFT chemical shift calculations of calixarene complexes—the inclusion of carbon disulfide in p-tert-butylcalix[4]arene†

Jürgen Schatz,*a   Alexander Christian Backesa  and  Hans-Ullrich Siehl*a  

* Corresponding authors

a Division of Organic Chemistry I, University of Ulm, Albert-Einstein-Allee 11, Ulm, Germany
E-mail: juergen.schatz@chemie.uni-ulm.de

Abstract

Quantum chemical GIAO-DFT NMR calculations [B3LYP/6-311G(d,p)//RHF/6-31G(d)] of the host–guest complex p-tert-butylcalix[4]arene–carbon disulfide are in good agreement with experimental solid-state NMR data.

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Article information

DOI
https://doi.org/10.1039/A908990J
Article type
Communication
Submitted
12 Nov 1999
Accepted
23 Feb 2000
First published
15 Mar 2000

J. Chem. Soc., Perkin Trans. 2, 2000, 609-610

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Geometry and GIAO-DFT chemical shift calculations of calixarene complexes—the inclusion of carbon disulfide in p-tert-butylcalix[4]arene

J. Schatz, A. C. Backes and H. Siehl, J. Chem. Soc., Perkin Trans. 2, 2000, 609 DOI: 10.1039/A908990J

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