Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 70, Issue 3, 2008, Pages 606-614

  Arslan, Hakan ^a   Algül, Öztekin ^a   Önkol, Tijen ^b  

^a MERSIN UNIVERSITY   (Turkey)

^b GAZI UNIVERSITY   (Turkey)

Author keywords

Ab initio calculations; Benzoxazol; Density functional calculations; FT IR; NSAIDs

Indexed keywords

FARM BUILDINGS; GEOMETRY; INFRARED SPECTROSCOPY; IRIDIUM; MICROFLUIDICS; MIXTURES; MOLECULAR SPECTROSCOPY; PHOTORESISTS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SET THEORY; SPECTRUM ANALYSIS; TELLURIUM COMPOUNDS;

AB INITIO; B3LYP/6 31G; BASIS SETS; DENSITY-FUNCTIONAL (DF); DFT METHODS; ELSEVIER (CO); EXPERIMENTAL GEOMETRY; HARMONIC VIBRATIONS; INFRARED (IR) SPECTRUM; INFRARED INTENSITIES; IR SPECTRAL DATA; PROPANOIC ACIDS; SOLID STATES; SPECTRA (CO); STABLE CONFORMERS; VIBRATIONAL FREQUENCIES;

DENSITY FUNCTIONAL THEORY;

3 (6 BENZOYL 2 OXO 2,3 DIHYDRO 2 BENZOTHIAZOL 3 YL)PROPANOIC ACID; 3-(6-BENZOYL-2-OXO-2,3-DIHYDRO-2-BENZOTHIAZOL-3-YL)PROPANOIC ACID; BENZOTHIAZOLE DERIVATIVE; PROPIONIC ACID; PROPIONIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; SYNTHESIS; THERMODYNAMICS; VIBRATION; X RAY CRYSTALLOGRAPHY;

BENZOTHIAZOLES; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PROPIONIC ACIDS; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 44649133829     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.08.008     Document Type: Article

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