Molecular structure and vibrational spectra of 3-chloro-4-methyl aniline by density functional theory and ab initio Hartree-Fock calculations

Kurt M., Yurdakul M., Yurdakul Ş.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.711, pp.25-32, 2004 (SCI-Expanded) identifier identifier


The molecular geometry and vibrational frequencies of 3-chloro-4-methyl aniline (3-Cl-4ma) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of aniline molecule. Comparison of the observed fundamental vibrational frequencies of 3-Cl-4ma and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree-Fock and BLYP approach for molecular vibrational problems. (C) 2004 Elsevier B.V. All rights reserved.