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

Schatz J (2000)

Publication Type: Journal article, Original article

Publication year: 2000

Journal

Journal of the Chemical Society, Perkin Transactions 2

Original Authors: Schatz J., Backes A.C., Siehl H.-U.

Pages Range: 609-610

Journal Issue: 4

URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0034175172&origin=inward

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.

Authors with CRIS profile

Jürgen Schatz Professur für Organische Chemie

How to cite

APA:

Schatz, J. (2000). Geometry and GIAO-DFT chemical shift calculations of calixarene complexes-the inclusion of carbon disulfide in p-tert-butylcalix[4]arene. Journal of the Chemical Society, Perkin Transactions 2, 4, 609-610.

MLA:

Schatz, Jürgen. "Geometry and GIAO-DFT chemical shift calculations of calixarene complexes-the inclusion of carbon disulfide in p-tert-butylcalix[4]arene." Journal of the Chemical Society, Perkin Transactions 2 4 (2000): 609-610.

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