Vibrational spectroscopic studies, molecular orbital calculations and chemical reactivity of 6-nitro-m-toluic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 92, Issue , 2012, Pages 137-147

  Balachandran, V ^a   Karthick, T ^b   Perumal, S ^c   Nataraj, A ^d  

^a Government Arts College   (India)

^b Vivekanandha College for Women   (India)

^c S T HINDU COLLEGE   (India)

^d THANTHAI HANS ROEVER COLLEGE   (India)

Author keywords

6 Nitro m toluic acid; Dimer; Frontier molecular orbitals; MEP surface; NBO; Vibrational spectra

Indexed keywords

ANTIBONDING; B3LYP METHOD; BASIS SETS; BOND ANGLE; CARBOXYLIC ACID GROUPS; DENSITY FUNCTIONALS; ELECTROPHILIC SITE; FRONTIER MOLECULAR ORBITALS; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL ANALYSIS; NBO; NITRO GROUP; OPTIMIZED STRUCTURES; ORBITALS; POINT CHARGE; SPECTROSCOPIC STUDIES; STABLE CONFORMERS; TOLUIC ACIDS; VIBRATIONAL WAVENUMBERS;

CARBOXYLIC ACIDS; CHARGE TRANSFER; DIMERIZATION; MOLECULAR ORBITALS; MONOMERS; ORBITAL CALCULATIONS; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTRA;

DIMERS;

3 METHYLBENZOIC ACID; 3-TOLUIC ACID; BENZOIC ACID DERIVATIVE; NITRO DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; INFRARED SPECTROSCOPY;

BENZOIC ACIDS; DIMERIZATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRO COMPOUNDS; SPECTROSCOPY, FOURIER TRANSFORM INFRARED;

EID: 84859532304     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.02.048     Document Type: Article

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