Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes

A complete interpretation of the vibrational spectrum of aniline was carrie d out on the basis of normal coordinate analysis. The reliable force field and electro-optical parameters of aniline was determined by refinement in o rder to fit in the calculated wavenumbers and intensities of NH2- and ND2-a niline molecules with the experimental values. The geometrical parameters o f free aniline were taken from experimental results. The initial force fiel d parameters of aniline were refined from the corresponding parameters of b enzene molecule. The initial values of bond dipole moments of the molecule were calculated by PM3 method. The force field of transition metal (II) ani line complex was determined by refinement of aniline force field. Coordinat ion effect on aniline modes are interpreted in terms of changes in hybridiz ation about the nitrogen atom. (C) 1999 Elsevier Science B.V. All rights re served.