Fizik Bölümü / Department of Physics
Permanent URI for this collectionhttps://hdl.handle.net/11413/6785
Browse
Browsing Fizik Bölümü / Department of Physics by Subject "2-,4-,6-Methylquinoline"
Now showing 1 - 1 of 1
- Results Per Page
- Sort Options
Publication Molecular Structure and Vibrational Assignment of 2-,4-,6-Methylquinoline by Density Functional Theory (DFT) and Ab Initio Hartree-Fock (HF) Calculations(Elsevier, 2006-11-24) Özel, Ayşen E.; Kecel Gündüz, Serda; AKYÜZ, SEVİM; 110745; 110526; 10127The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of 2-,4-,6-methylquinoline (2-,4-,6-mq) in the ground state were performed by HF and DFT/B3LYP levels of theory using the 6-31++G(d,p) basis set. Harmonic and anharmonic vibrational frequencies were calculated. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method by using parallel quantum mechanic solutions program. The general agreements between the observed and calculated frequencies are shown.