Literature DB >> 16583198

The formation of endo-complexes between calixarenes and amines--a reinvestigation.

Ralph Puchta1, Timothy Clark, Walter Bauer.   

Abstract

The formation of an endo-complex between p-allylcalix[4]arene and t-butylamine was described by Gutsche in 1985. However, for a comparable system, it has been shown using NOE methods that the amine does not reside inside the calix. Instead, an exo-calix complex is formed. A reevaluation suggests that the previous conclusion is an artifact due to improper NMR-data processing. DFT (RB3LYP/6-31G(d)) calculations confirm the higher stability of the exo-complex over its endo-counterpart.

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Year:  2006        PMID： 16583198     DOI： 10.1007/s00894-005-0079-6

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  4 in total

1.  Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe.

Authors:  Paul von Ragué Schleyer; Christoph Maerker; Alk Dransfeld; Haijun Jiao; Nicolaas J R van Eikema Hommes
Journal:  J Am Chem Soc       Date:  1996-07-03       Impact factor: 15.419

2.  Recognition of alkali metal halide contact ion pairs by uranyl-salophen receptors bearing aromatic sidearms. The role of cation-pi interactions.

Authors:  Massimo Cametti; Maija Nissinen; Antonella Dalla Cort; Luigi Mandolini; Kari Rissanen
Journal:  J Am Chem Soc       Date:  2005-03-23       Impact factor: 15.419

3.  Regression formulae for ab initio and density functional calculated chemical shifts.

Authors:  N J R van Eikema Hommes; Timothy Clark
Journal:  J Mol Model       Date:  2005-03-24       Impact factor: 1.810

4.  Polarizing a hydrophobic cavity for the efficient binding of organic guests: the case of calix[6]tren, a highly efficient and versatile receptor for neutral or cationic species.

Authors:  Ulrich Darbost; Marie-Noëlle Rager; Samuel Petit; Ivan Jabin; Olivia Reinaud
Journal:  J Am Chem Soc       Date:  2005-06-15       Impact factor: 15.419
  4 in total
  2 in total

1.  On the relative stabilities of the alkali cations 222 cryptates in the gas phase and in water-methanol solution.

Authors:  Elisa S Leite; Sidney R Santana; Philippe H Hünenberger; Luiz C G Freitas; Ricardo L Longo
Journal:  J Mol Model       Date:  2007-07-14       Impact factor: 1.810

2.  Host-guest complexes of mixed glycol-bipyridine cryptands: prediction of ion selectivity by quantum chemical calculations, part V.

Authors:  Svetlana Begel; Ralph Puchta; Rudi van Eldik
Journal:  Beilstein J Org Chem       Date:  2013-06-27       Impact factor: 2.883
  2 in total

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