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Molecular structure and conformation of diethylmethylamine determined by gas electron diffraction and vibrational spectroscopy combined with theoretical calculations

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Title: Molecular structure and conformation of diethylmethylamine determined by gas electron diffraction and vibrational spectroscopy combined with theoretical calculations
Authors: Takeuchi, Hiroshi Browse this author →KAKEN DB
Ito, Masaki Browse this author
Egawa, Toru Browse this author
Keywords: Diethylmethylamine
Molecular structure
Conformation
Electron diffraction
Vibrational spectroscopy
Issue Date: 17-Sep-2007
Publisher: Elsevier B.V.
Journal Title: Journal of Molecular Structure
Volume: 840
Issue: 1-3
Start Page: 107
End Page: 113
Publisher DOI: 10.1016/j.molstruc.2006.11.027
Abstract: We have investigated the molecular structure and conformation of diethylmethylamine, C(4)H3C(2)H2N(1)[CH3]C(3)H2C(5)H3, by gas electron diffraction and vibrational spectroscopy with the aid of theoretical calculations. Diffraction data are consistent with a conformational mixture of 35(14)% tt + 27(14)% g+t + 20(17)% g−t + 18(23)% g+g+ where the numbers in parentheses denote three times the standard errors (3σ). Normal-coordinate analysis based on B3LYP/6-311+G** calculations supports the existence of the four conformers. The dihedral angle φ1(C4C2N1C3) (= −φ2(C5C3N1C2)) of the tt conformer was 170(4)° whereas the φ1 and φ2 values of the other conformers were fixed at the B3LYP/6-311++G(2df,p) values: 72.4° and −163.3° for the g+t, −66.0° and −158.2° for the g−t, and 60.3° and 63.5° for the g+g+. Average values of the structural parameters (rg/Å and α/°) with 3σ are: r(N–C) = 1.462(2), r(C–C) = 1.523(3), r(C–H) = 1.113(2), CNC = 111.6(5), NCC = 114.5(5), NCH/CCHMe = 110.6(5).
Relation: http://www.sciencedirect.com/science/journal/00222860
Type: article (author version)
URI: http://hdl.handle.net/2115/28245
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 竹内 浩

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