Semi-Empirical MO Calculations and Infrared Spectroscopy of Hydrogen-Bonding in Alkyl Alcohols 


Vol. 31,  No. 1, pp. 3-13, Feb.  1987


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  Abstract

알킬알코올의 OH 신축진동 영역에서의 적외선 스펙트라를 CCl4용액내에서 농도를 변화시켜가면서 얻었다. OH신축진동 흡수띠는 수소결합의 형성으로 넓게 낮은 파수영역으로 이동된다. 이러한 띠들을 simplex법을 이용한 컴퓨터프로그램으로 분해하여 3개의 띠를 얻었으며, 각 띠들을 여러가지 형태로 수소결합을 하고 있는 OH기로 구분하였다. 또한 dimer혹은 trimer로 수소결합하고 있는 알코올구조들의 전자구조와 상호작용 에너지를 반경험적 분자궤도 함수법(CNDO/2, INDO)으로 계산하였다. 이들 계산결과는 분해된 적외선 스펙트라의 결과와 잘 일치하였다. 수소결합 형성에 대한 알킬기의 전자구조 효과는 부틸>프로필>에틸>메틸기의 순이었으나, 실험결과에서는 프로필>에틸>부틸>메틸기의 순으로 나타났다. 이것은 부탄올의 벌키성때문인 것으로 생각한다. Infrared absorption spectra of alkyl alcohols in the OH stretching region were obtained from varying the concentrations of alcohols in CCl4. The OH stretching bands were broadened and shifted to lower frequencies due to the hydrogen-bond formation. Three bands were obtained from the breakdown of these bands by the simplex method. Each band was assigned to various types of hydrogen-bonded OH groups. The electronic structures and interaction energies of dimeric and trimeric alcohols were calculated by semi-empirical MO(CNDO/2, INDO) methods. These results were in good agreement with those of deconvoluted ir spectra. The EDA(electron donor-acceptor) effect of alkyl group on hydrogen-bond formation was in the decreasing order of butyl > propyl > ethyl > methyl group. On the other hand, the experimental results were in the order : propyl > ethyl > butyl > methyl group. This seemed to be ascribed to the bulkiness of butyl alcohol.

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  Cite this article

[IEEE Style]

J. T. Kim and D. S. Park, "Semi-Empirical MO Calculations and Infrared Spectroscopy of Hydrogen-Bonding in Alkyl Alcohols," Journal of the Korean Chemical Society, vol. 31, no. 1, pp. 3-13, 1987. DOI: .

[ACM Style]

Jong Taik Kim and Doo Seon Park. 1987. Semi-Empirical MO Calculations and Infrared Spectroscopy of Hydrogen-Bonding in Alkyl Alcohols. Journal of the Korean Chemical Society, 31, 1, (1987), 3-13. DOI: .

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