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Molecular structure of caffeine as determined by gas electron diffraction aided by theoretical calculations

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タイトル: Molecular structure of caffeine as determined by gas electron diffraction aided by theoretical calculations
著者: Egawa, Toru 著作を一覧する
Kamiya, Akemi 著作を一覧する
Takeuchi, Hiroshi 著作を一覧する
Konaka, Shigehiro 著作を一覧する
キーワード: Caffeine
Molecular structure
Gas electron diffraction
MP2 calculations
DFT calculations
発行日: 2006年12月15日
出版者: Elsevier B.V.
誌名: Journal of Molecular Structure
巻: 825
号: 1-3
開始ページ: 151
終了ページ: 157
出版社 DOI: 10.1016/j.molstruc.2006.04.024
抄録: The molecular structure of caffeine (3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione) was determined by means of gas electron diffraction. The nozzle temperature was 185 °C. The results of MP2 and B3LYP calculations with the 6-31G** basis set were used as supporting information. These calculations predicted that caffeine has only one conformer and some of the methyl groups perform low frequency internal rotation. The electron diffraction data were analyzed on this basis. The determined structural parameters (rg and ∠α) of caffeine are as follows: <r(N–C)ring> = 1.382(3) Å; r(C=C) = 1.382(←) Å; r(C–C) = 1.446(18) Å; r(C=N) = 1.297(11) Å; <r(N–Cmethyl)> = 1.459(13)Å; <r(C=O)> = 1.206(5) Å; <r(C–H)> = 1.085(11) Å; ∠N1–C2–N3 = 116.5(11)°; ∠N3–C4=C5 = 121.5(13)°; ∠C4=C5–C6 = 122.9(10)°; ∠C4=C5–N7 = 104.7(14)°; ∠N9–C4=C5 = 111.6(10)°; <∠N–C–Hmethyl> = 108.5(28)°. Angle brackets denote average values; parenthesized values are the estimated limits of error (3σ) referring to the last significant digit; left arrow in the parenthesis means that this parameter is bound to the preceding one.
Relation (URI): http://www.sciencedirect.com/science/journal/00222860
資料タイプ: article (author version)
URI: http://hdl.handle.net/2115/17171
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 江川 徹

 

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