An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations

Journal of Molecular Structure

Volumn 885, Issue 1-3, 2008, Pages 28-35

  Karabacak, Mehmet ^a   Çinar, Mehmet ^a   Kurt, Mustafa ^b  

^a AFYON KOCATEPE UNIVERSITY   (Turkey)

^b AHI EVRAN UNIVERSITY   (Turkey)

Author keywords

2 Chloronicotinic acid; Ab initio calculations; DFT; HF; Infrared and Raman spectra; Vibrational frequencies

Indexed keywords

DEPOSITS; FOURIER TRANSFORMS; GEOMETRY; INFRARED SPECTROSCOPY; MOLECULAR ORBITALS; MOLECULAR PHYSICS; MOLECULAR SPECTROSCOPY; MOLECULES; PHOTORESISTS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SURFACE STRUCTURE;

AB INITIO; BASIS SETS; BOND ANGLES; DENSITY-FUNCTIONAL (DF); ELSEVIER (CO); EXPERIMENTAL RESULTS; EXPERIMENTAL VALUES; FOURIER; FOURIER TRANSFORM INFRARED (FTIR) SPECTRUMS; GEOMETRIC PARAMETERS; HARTREE FOCK (HF); HARTREE FOCK (HF) METHODS; HARTREE-FOCK (HF) CALCULATIONS; INFRARED INTENSITIES; MOLECULAR GEOMETRIES; SOLID-PHASE; SPECTRA (CO); VIBRATIONAL FREQUENCIES; VIBRATIONAL MODE (VM); VIBRATIONAL PROBLEMS;

DENSITY FUNCTIONAL THEORY;

EID: 46749104438     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.10.004     Document Type: Article

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