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Intermolecular Hydrogen Bonding and Vibrational Analysis of N,N-Dimethylformamide Hexamer Cluster
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  • Intermolecular Hydrogen Bonding and Vibrational Analysis of N,N-Dimethylformamide Hexamer Cluster
  • Intermolecular Hydrogen Bonding and Vibrational Analysis of N,N-Dimethylformamide Hexamer Cluster
저자명
Park. Sun-Kyung,Min. Kyung-Chul,Lee. Choong-Keun,Hong. Soon-Kang,Kim. Yun-Soo,Lee. Nam-Soo
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2009년|30권 11호|pp.2595-2602 (8 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

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C?H${cdots}$O and formyl C?H${cdots}$O, were obtained in 0.055 $sim$ 0.11 and $sim$ 0.081 mdyn/$AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $sim$ 0.33, and for formyl hydrogen $sim$ 0.55 mdyn?. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $sim$ 0.089, and for formyl hydrogen atom $sim$ 0.095 mdyn?. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C?H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.