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DFT Study of Bis(Crown-Ether) Analogue of Troger’s Base Complexed with Bisammonium Ions: Hydrogen Bonds
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  • DFT Study of Bis(Crown-Ether) Analogue of Troger’s Base Complexed with Bisammonium Ions: Hydrogen Bonds
  • DFT Study of Bis(Crown-Ether) Analogue of Troger’s Base Complexed with Bisammonium Ions: Hydrogen Bonds
저자명
Kim. Kwan-Ho,Choe. Jong-In
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2006년|27권 11호|pp.1737-1740 (4 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The optimized structures and complexation energies of bis(18-crown-6-ether) analogue (2) of Trgers base (1) with a series of primary alkylbisammonium ions have been calculated by DFT B3LYP/6-31G(d,p) method. The calculated complexation efficiency (-142.84 kcal/mol) of 2 for butane-1,4-diylbisammonium guest is better than twice of the value (-61.40 kcal/mol) for butylammonium ion. The multiple hydrogen-bond abilities for the complexes are described as the function of the length of the alkyl substituents of the bisammonium guests with normal-alkyl chain [$-(CH_2)_{n-}$, n = 4-8]. The longer bisammonium guest shows the stronger hydrogen-bonding characterizations (the distance and the quasi-linear angle of the N-H…O) to the host 2 than the shorter bisammonium ions. These calculated results agree with the experimental data of the complexation of 2 with bisammonium salts ([$NH_3(CH_2)_nNH_3$] $Cl_2$).