Bulletin of the Korean Chemical Society

  • 제22권11호
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  • Pages.1248-1254
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  • 2001
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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 p-tert-Butylcalix[4]crown-6-ether Complexed with Alkyl Ammonium Cations

  • 발행 : 20011100
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초록

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

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피인용 문헌

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  2. Ab Initio Study of Conformers of p-tert-Butylcalix[4]crown-6-ether Complexed with Alkyl Ammonium Cations vol.23, pp.6, 2002, https://doi.org/10.5012/bkcs.2002.23.6.891
  3. Ab Initio Study of the Complexation Behavior of Calix[5]arene Derivative toward Alkyl Ammonium Cations vol.24, pp.1, 2001, https://doi.org/10.5012/bkcs.2003.24.1.075
  4. Recent Application of ab initio Calculations on Calixarenes and Calixarene Complexes. A Review vol.69, pp.6, 2001, https://doi.org/10.1135/cccc20041169
  5. Ab Initio Study of the Conformations of Tetramethoxycalix[4]arenes vol.25, pp.1, 2001, https://doi.org/10.5012/bkcs.2004.25.1.055
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  7. Ab Initio Study of Complexation of Alkali Metal Ions with Alkyl Esters of p-tert-Butylcalix[4]arene vol.25, pp.6, 2001, https://doi.org/10.5012/bkcs.2004.25.6.847
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  9. Ab Initio Study of the Complexation Behavior of Calix[6](aza)cryptand with Alkyl Ammonium Cations vol.26, pp.4, 2001, https://doi.org/10.5012/bkcs.2005.26.4.645
  10. Ab initio calculated structures of conformers for 1,3-dimethoxy-p-tert-butylcalix[4]crown-5-ether complexed with potassium cation vol.722, pp.1, 2005, https://doi.org/10.1016/j.theochem.2004.11.052
  11. Interactions in pseudorotoxanes based on crown ether-secondary ammonium motifs. A theoretical study vol.12, pp.1, 2001, https://doi.org/10.1007/s00894-005-0009-7
  12. 알칼리금속 양이온과 착물을 형성한 캘릭스[4]아릴에스터의 진동스펙트럼에 대한 순수양자역학적 연구 vol.50, pp.1, 2001, https://doi.org/10.5012/jkcs.2006.50.1.007
  13. DFT Study of Bis(Crown-Ether) Analogue of Troger’s Base Complexed with Bisammonium Ions: Hydrogen Bonds vol.27, pp.11, 2001, https://doi.org/10.5012/bkcs.2006.27.11.1737
  14. 1,3-디메톡시-티아캘릭스[4]크라운-5-에테르의 이형체들의 상대적인 안정성과 구조들에 대한 mPW1PW91 계산 연구 vol.53, pp.5, 2001, https://doi.org/10.5012/jkcs.2009.53.5.521