Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

ÖZEL, AYŞEN; KECEL GÜNDÜZ, SERDA; AKYÜZ, SEVİM

doi:10.1016/j.vibspec.2006.05.016

Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

ÖZEL A., KECEL GÜNDÜZ S., AKYÜZ S.

VIBRATIONAL SPECTROSCOPY, cilt.42, sa.2, ss.325-332, 2006 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 42 Sayı: 2
Basım Tarihi: 2006
Doi Numarası: 10.1016/j.vibspec.2006.05.016
Dergi Adı: VIBRATIONAL SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.325-332
İstanbul Kültür Üniversitesi Adresli: Hayır

Özet

The 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. (C) 2006 Elsevier B.V. All rights reserved.