Vibrational analysis of the conformers and understanding the genesis of the internal rotational barriers of Isobutyl Cyanide molecule

Molecular structure and conformational properties of Isobutyl Cyanide (IBCN) have been studied by quantum chemical methods. The quantum chemical methods predict the existence of both the Trans-Gauche (TG) and Gauche-Gauche (GG) rotameric forms of the IBCN molecule. Fresh vibrational assignments corresponding to each of the 39 normal modes are proposed for both the TG and GG rotameric forms of the molecule. The origin of the internal rotational barrier of the TG form of the molecule has been studied by the relaxation effects and with the aid of nuclear virial and natural bond orbital (NBO) analyses technique. For the barrier to internal rotation of the methyl CH3 (I)/CH3 (II) groups of the TG form of the IBCN molecule; the combined relaxations of the C-2-C-3/C-2-C-4 bond lengths and H-10-C-3-H-11/C-2-C-4-H-13 angles together play a significant role. (c) 2012 Elsevier B.V. All rights reserved.