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

Vibrational Spectroscopy

Volumn 42, Issue 2, 2006, Pages 325-332

  Ozel, Aysen E ^a   Kecel, Serda ^a   Akyuz, Sevim ^a  

^a ISTANBUL UNIVERSITY   (Turkey)

Author keywords

2 ,4 ,6 Methylquinoline; Ab initio calculations; DFT; Hartree Fock; Quinaldine; Vibrational frequencies

Indexed keywords

GROUND STATE; HARMONIC ANALYSIS; MOLECULAR STRUCTURE; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

AB INITIO CALCULATIONS; HARTREE FOCK (HF) CALCULATIONS; QUINALDINE; VIBRATIONAL FREQUENCIES;

NITROGEN COMPOUNDS;

EID: 33750961763     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2006.05.016     Document Type: Article

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