open access

https://hdl.handle.net/2115/28245

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

英語

Vibrational spectroscopy

2007-09-17

Elsevier B.V.

Journal of Molecular Structure

840(1-3)

107-113

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).

学術雑誌論文

Accepted Manuscript

0022-2860

0022-2860