Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591011 | Journal of Molecular Structure: THEOCHEM | 2005 | 9 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. Kurt, Å. Yurdakul,