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Vibrational Analysis of Azacrown Ether Complex with Li Metal Cation
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  • Vibrational Analysis of Azacrown Ether Complex with Li Metal Cation
  • Vibrational Analysis of Azacrown Ether Complex with Li Metal Cation
저자명
Min. Kyung-Chul,Park. Sun-Kyung,Lee. Choong-Keun,Kim. Chang-Suk,Lee. Nam-Soo
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2010년|31권 11호|pp.3385-3390 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

$Li^+$ ion complex of azacrown ether with restricted motion of freedom and pseudo-bilateral symmetry was studied by infrared spectroscopy, which has shown simplified and broadened vibrational features. The C=O and N-H stretching bands, in particular, shows anomalous broadening nearly ${sim}50;cm^{-1}$. The density functional calculation at the level of BP86/6-31+$G^{**}$ shows that $Li^+$ ion is trapped and rather free to move around inside the cavity, as much as about $0.70;{AA}$. Through the relocation of $Li^+$ ion inside the cavity, the conformational changes would occur rapidly in its symmetry $C_1;{ ightleftarrows};C_2;{ ightleftarrows};C_1$$. The potential barrier was obtained to be merely ~2.2 kJ/mol for $C_1;{ ightarrow};C_2$. During this conformational alteration, the amide backbone twists concurrently its dihedral angle side to side about up to ${pm}3$ degree. Selected vibrational modes were interpreted in terms of the force constant variations of local symmetry coordinates between conformations in the framework of $C_1;{ ightleftarrows};C_2;{ ightleftarrows};C_1$.