Abstract
The conformational composition of 1,3,5-trimethyl-1,3,5-triazacyclohexane was studied by gas electron diffraction and quantum-chemical calculations at the density functional theory (B3LYP) and MP2 levels. Conformers with the general chair, boat, and twist ring forms were considered possible. These structures differed in the arrangement of CH3 groups in the axial (a) and equatorial (e) positions. A chair conformer with the axial orientation of one CH3 group was found to satisfy the electron diffraction data. Its main structural parameters (mean values) were r g(C-N) = 1.463(3) A, r g(C-H) = 1.117(5) A, ∠(C-N-C) = 110.91(1)°, and ∠(N-C-N) = 111.1(1)°.
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