Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations

The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by HF that correspond to the experimental values of 2-cl-lepidine molecule were given. Comparison of the observed fundamental vibrational frequencies of lepidine and 2-chlorolepidine, and calculated results by density functional B3LYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. (c) 2005 Elsevier B.V. All rights reserved.