Bulletin of the Korean Chemical Society

  • 제25권2호
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  • Pages.190-194
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  • 2004
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Ab Initio Study of the Complexation Behavior of p-tert-Butylcalix[5]arene Derivative toward Alkyl Ammonium Cations

  • 발행 : 2004.02.20
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초록

The structures and complexation energies of penta-O-tert-butyl ester 1 of p-tert-butylcalix[5]arene toward a series of alkyl ammonium guests have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies of 1 for alkyl ammonium guests have been found to be similar to the values of previously reported debutylated-calix[5]arene 2. Calculation results show that both of the calix[5]aryl derivatives have much better complexation ability toward ammonium cation without alkyl group over other alkyl ammonium guests. The structural characteristics of the calculated complexes are discussed as a function of the nature of the alkyl substituents of the ammonium guests.

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피인용 문헌

  1. Structure of p-Phenylcalix[5]arene Dichloroform Solvate vol.26, pp.2, 2005, https://doi.org/10.5012/bkcs.2005.26.2.337
  2. Ab Initio Study of the Complexation Behavior of Calix[6](aza)cryptand with Alkyl Ammonium Cations vol.26, pp.4, 2004, https://doi.org/10.5012/bkcs.2005.26.4.645
  3. X-ray Structure and Alkyl Ammonium Recognition of Quadruply Bridged Calix[6]arene:A Selective Inclusion of Primary Alkyl Ammonium with Calix[6]arene vol.27, pp.8, 2006, https://doi.org/10.5012/bkcs.2006.27.8.1227
  4. DFT Study of p-tert-Butylcalix[5]crown-6-ether Complexed with Alkylammonium Ions vol.28, pp.4, 2004, https://doi.org/10.5012/bkcs.2007.28.4.596
  5. DFT Conformational Study of Calix[5]arene and Calix[4]arene: Hydrogen Bond vol.29, pp.10, 2008, https://doi.org/10.5012/bkcs.2008.29.10.1893
  6. Physical Chemistry Research Articles Published in the Bulletin of the Korean Chemical Society: 2003-2007 vol.29, pp.2, 2008, https://doi.org/10.5012/bkcs.2008.29.2.450
  7. DFT Study of p-tert-Butylcalix[6]aryl Ester Complexed with Alkylammonium Ions vol.30, pp.3, 2009, https://doi.org/10.5012/bkcs.2009.30.3.589
  8. mPW1PW91 Calculated Conformational Study of Calix[n]arene (n = 4,5,6): Hydrogen Bond vol.53, pp.6, 2004, https://doi.org/10.5012/jkcs.2009.53.6.640
  9. A DFT study on a calix[5]crown-based heteroditopic receptor vol.22, pp.6, 2004, https://doi.org/10.1080/10610271003678529