E. Akalin et S. Akyuz, Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes, J MOL STRUC, 483, 1999, pp. 175-181
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.