Molecular structure and conformation of diisopropylamine studied by gas electron diffraction combined with vibrational spectroscopy and molecular mechanics

Abstract The molecular structure and conformation of diisopropylamine have been determined by gas electron diffraction with the aid of vibrational spectroscopy and molecular mechanics calculations. Only one conformer with the skeletal geometry of C 2 symmetry has been detected. The dihedral angle, CNCH, has been determined to be 52(4)°. The difference between the NCC angles at the gauche and trans positions with respect to the opposite NC bond is 2.4°. The CNC bond angle, 120.1(10)°, and the CN bond length, 1.470(4) A, are 8.3° and 0.014 A larger than the corresponding values of dimethylamine respectively