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

Jürgen Schatz; Alexander Christian Backes; Hans-Ullrich Siehl

doi:10.1039/A908990J

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 Backes^a 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.

Supplementary files

Publication details

The article was received on 12 Nov 1999, accepted on 23 Feb 2000 and first published on 15 Mar 2000

Article type: Communication

DOI: 10.1039/A908990J

Citation: J. Chem. Soc., Perkin Trans. 2, 2000,0, 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, 0, 609
DOI: 10.1039/A908990J
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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

Abstract

Supplementary files

Publication details

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

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