Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J (2006)
Chemistry. A European Journal 12(35): 8995-9000.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Autor*in
Rozhenko, Alexander B.;
Schoeller, WolfgangUniBi;
Letzel, MatthiasUniBi;
Decker, Björn;
Agena, Ceno;
Mattay, JochenUniBi
Einrichtung
Abstract / Bemerkung
Host-guest complexes of tetramethylcavitand with different ammonium cations were investigated by using a quantum chemical method at the density func tional level (BP86, B3LYP). The NH4+ cation is strongly bound to the host. Increasing creasing methyl substitution at the cation decreases its inclination towards the complex formation. The calculated data are in line with results from electrospray ionization mass spectrometry (ESI-MS) experiments. They reveal stable aggregates only for the NH4+ cation and for the primary alkylammonium cations.
Stichworte
density functional calculations;
mass spectrometry;
host-guest systems;
cavitands;
ammonium cations
Erscheinungsjahr
2006
Zeitschriftentitel
Chemistry. A European Journal
Band
12
Ausgabe
35
Seite(n)
8995-9000
ISSN
0947-6539
eISSN
1521-3765
Page URI
https://pub.uni-bielefeld.de/record/1596638
Zitieren
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J. Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal. 2006;12(35):8995-9000.
Rozhenko, A. B., Schoeller, W., Letzel, M., Decker, B., Agena, C., & Mattay, J. (2006). Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal, 12(35), 8995-9000. https://doi.org/10.1002/chem.200501520
Rozhenko, Alexander B., Schoeller, Wolfgang, Letzel, Matthias, Decker, Björn, Agena, Ceno, and Mattay, Jochen. 2006. “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”. Chemistry. A European Journal 12 (35): 8995-9000.
Rozhenko, A. B., Schoeller, W., Letzel, M., Decker, B., Agena, C., and Mattay, J. (2006). Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal 12, 8995-9000.
Rozhenko, A.B., et al., 2006. Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal, 12(35), p 8995-9000.
A.B. Rozhenko, et al., “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”, Chemistry. A European Journal, vol. 12, 2006, pp. 8995-9000.
Rozhenko, A.B., Schoeller, W., Letzel, M., Decker, B., Agena, C., Mattay, J.: Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal. 12, 8995-9000 (2006).
Rozhenko, Alexander B., Schoeller, Wolfgang, Letzel, Matthias, Decker, Björn, Agena, Ceno, and Mattay, Jochen. “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”. Chemistry. A European Journal 12.35 (2006): 8995-9000.
2 Zitationen in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
Rational design of a nonbasic molecular receptor for selective NH4+/K+ complexation in the gas phase.
Rueda-Zubiaurre A, Herrero-García N, del Rosario Torres M, Fernández I, Osío Barcina J., Chemistry 18(52), 2012
PMID: 23132701
Rueda-Zubiaurre A, Herrero-García N, del Rosario Torres M, Fernández I, Osío Barcina J., Chemistry 18(52), 2012
PMID: 23132701
Host-guest hydrogen atom transfer induced by electron capture.
Hao C, Turecek F., J Am Soc Mass Spectrom 20(4), 2009
PMID: 19185509
Hao C, Turecek F., J Am Soc Mass Spectrom 20(4), 2009
PMID: 19185509
56 References
Daten bereitgestellt von Europe PubMed Central.
Gutsche, 1989
Gutsche, 1991
Gutsche, 1996
AUTHOR UNKNOWN, 1991
Shinkai, Tetrahedron 49(), 1993
Böhmer, Angew. Chem. 107(), 1995
AUTHOR UNKNOWN, Angew. Chem. Int. Ed. Engl. 34(), 1995
Pochini, 1996
Novel Cavity Design Using Calix[n]arene Skeletons: Toward Molecular Recognition and Metal Binding.
Ikeda A, Shinkai S., Chem. Rev. 97(5), 1997
PMID: 11851464
Ikeda A, Shinkai S., Chem. Rev. 97(5), 1997
PMID: 11851464
Blanda, J. Am. Chem. Soc. 122(), 2000
Goolsby, Int. J. Mass Spectrom. 193(), 1999
Allain, Spectroscopy 14(), 2000
Nuutinen, J. Am. Chem. Soc. 122(), 2000
Investigation of homo- and heterodimer alkali metal cation complexes of resorc[4]arenes by electrospray ionization mass spectrometry.
Letzel MC, Agena C, Mattay J., J Mass Spectrom 37(1), 2002
PMID: 11813312
Letzel MC, Agena C, Mattay J., J Mass Spectrom 37(1), 2002
PMID: 11813312
Alkali metal mediated resorcarene capsules: an ESI-FTICRMS study on gas-phase structure and cation binding of tetraethyl resorcarene and its per-methylated derivative.
Makinen M, Vainiotalo P, Rissanen K., J. Am. Soc. Mass Spectrom. 13(7), 2002
PMID: 12148809
Makinen M, Vainiotalo P, Rissanen K., J. Am. Soc. Mass Spectrom. 13(7), 2002
PMID: 12148809
Mäkinen, Tetrahedron 58(), 2002
Atomic structure of acetylcholinesterase from Torpedo californica: a prototypic acetylcholine-binding protein.
Sussman JL, Harel M, Frolow F, Oefner C, Goldman A, Toker L, Silman I., Science 253(5022), 1991
PMID: 1678899
Sussman JL, Harel M, Frolow F, Oefner C, Goldman A, Toker L, Silman I., Science 253(5022), 1991
PMID: 1678899
Casnati, 2001
Schneider, J. Am. Chem. Soc. 110(), 1988
Harrowfield, J. Chem. Soc. Perkin Trans. 2 (), 1993
Atwood, Supramol. Chem. 5(), 1995
Arena, J. Chem. Soc. Perkin Trans. 2 (), 2000
Irico, Chem. Eur. J. 7(), 2001
Ghoufi, J. Phys. Chem. B 108(), 2004
Perret, Supramol. Chem. 15(), 2003
Arena, Chem. Eur. J. 5(), 1999
Mendes, J. Phys. Chem. B 106(), 2002
Koch, 2001
Rozhenko, J. Mol. Struct. (THEOCHEM) 732(), 2005
Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene.
Letzel MC, Decker B, Rozhenko AB, Schoeller WW, Mattay J., J. Am. Chem. Soc. 126(31), 2004
PMID: 15291570
Letzel MC, Decker B, Rozhenko AB, Schoeller WW, Mattay J., J. Am. Chem. Soc. 126(31), 2004
PMID: 15291570
Density-functional exchange-energy approximation with correct asymptotic behavior.
Becke AD., Phys Rev A Gen Phys 38(6), 1988
PMID: 9900728
Becke AD., Phys Rev A Gen Phys 38(6), 1988
PMID: 9900728
Density-functional approximation for the correlation energy of the inhomogeneous electron gas.
Perdew JP., Phys. Rev., B Condens. Matter 33(12), 1986
PMID: 9938299
Perdew JP., Phys. Rev., B Condens. Matter 33(12), 1986
PMID: 9938299
Dunlap, J. Chem. Phys. 71(), 1979
Vahtras, Chem. Phys. Lett. 213(), 1993
Eichkorn, Chem. Phys. Lett. 240(), 1995
Ahlrichs, Chem. Phys. Lett. 162(), 1989
Ahlrichs, 1995
Schäfer, J. Chem. Phys. 97(), 1992
Deglmann, Chem. Phys. Lett. 362(), 2002
Deglmann, J. Chem. Phys. 117(), 2002
AUTHOR UNKNOWN, 0
Ditchfield, J. Chem. Phys. 54(), 1971
Hehre, J. Chem. Phys. 56(), 1972
Hariharan, Mol. Phys. 27(), 1974
Hariharan, Theor. Chim. Acta 28(), 1973
Becke, J. Chem. Phys. 98(), 1993
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Lee C, Yang W, Parr RG., Phys. Rev., B Condens. Matter 37(2), 1988
PMID: 9944570
Lee C, Yang W, Parr RG., Phys. Rev., B Condens. Matter 37(2), 1988
PMID: 9944570
Mayo, J. Phys. Chem. 94(), 1990
Rappé, J. Am. Chem. Soc. 114(), 1992
Stewart, J. Comput. Chem. 10(), 1989
Stewart, J. Comput. Chem. 10(), 1989
Schäfer, J. Chem. Phys. 100(), 1994
Humpfrey, J. Mol. Graphics 14(), 1996
Cotton, 1988
Moran, J. Am. Chem. Soc. 104(), 1982
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Quellen
PMID: 16969778
PubMed | Europe PMC
Suchen in
Google Scholar