Vibrational Study of the Chain Conformation of the n-pentane 


Vol. 49,  No. 1, pp. 16-0, Feb.  2005
10.5012/jkcs.2005.49.1.016


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  Abstract

n-Pentane의 세가지 평형 구조에 대한 진동 스펙트럼을 예측하기 위하여 순이론 계산을 수행하였다. n-Pentane의 분자 구조와 진동 스펙트럼의 상관 관계를 규명하기 위하여 실험적으로 측정한 IR, Raman 스펙트럼과 계 산된 결과들을 비교, 분석하였다. 그 결과, 실험으로 관측된 진동 밴드들과 이론적으로 계산된 값들은 잘 일치되었으며, 특성적인 평형 구조에 대한 서로 다른 진동 밴드들 또한 명확하게 해석될 수 있었다. 각 평형 구조에 따른 진동 밴드의 변화 경향성이 논의되었다. Ab initio calculations were used to calculate normal mode frequencies and intensities of three stable conformations of n-pentane. The overall frequency region including IR and Raman spectra were analyzed to get the full spectra of n-pentane and to explore the relations between frequency and disorder in the overall frequency region. The bands in the IR spectra and in the Raman spectra were found to be associated with specific conformations, and therefore the characteristic bands of each conformation could be obtained. For the bands with the same vibrational modes, the trend with the change of conformation was also discussed.

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  Cite this article

[IEEE Style]

L. Wang and Y. Zhang, "Vibrational Study of the Chain Conformation of the n-pentane," Journal of the Korean Chemical Society, vol. 49, no. 1, pp. 16-0, 2005. DOI: 10.5012/jkcs.2005.49.1.016.

[ACM Style]

Liangyu Wang and Yunhong Zhang. 2005. Vibrational Study of the Chain Conformation of the n-pentane. Journal of the Korean Chemical Society, 49, 1, (2005), 16-0. DOI: 10.5012/jkcs.2005.49.1.016.

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530