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Molecular structure and conformation of diethylmethylamine determined by gas electron diffraction and vibrational spectroscopy combined with theoretical calculations
| 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)
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Submitter: 竹内 浩
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