FTIR and Raman spectra and SQM force field calculation for vibrational analysis of 2,3,4- and 2,3,6-tri-fluoro-anilines.

Raman and FTIR spectra for 2,3,4- and 2,3,6-tri-fluoro-aniline molecules have been recorded in the wavenumber regions 50-4000 and 400-4000 cm(-1) respectively. Measurement of depolarization ratios for the Raman lines for both the molecules has also been made. The HF with the basis set 6-31++G(d,p) and DFT with the basis sets 6-31++G(d,p) and 6-311++G(d,p) have been employed to carry out the molecular geometries, atomic charges and vibrational frequencies along with their IR and Raman intensities. Normal coordinate analysis method has also been employed to carry out the potential energy distributions (PEDs). The assignment of each normal mode has been made using observed and calculated frequencies, their IR and Raman intensities, depolarization ratios for the Raman lines and PEDs. The influences of fluorine atoms towards the geometries and normal modes of the aniline molecule have been discussed.

Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles.

Raman and FTIR spectra of 2,4,5- and 3,4,5-tri-fluoro-benzonitriles have been recorded in the regions 50-4000 cm(-1) and 400-4000 cm(-1), respectively. Measurement of depolarization ratios for the Raman lines has also been made. Optimized geometrical parameters, charge distributions and vibrational wavenumbers were calculated using ab initio quantum chemical Gaussian 03, Revision C.02 software. Each vibration has been assigned using observed wavenumbers in the IR and Raman spectra and their relative intensities which measured by normalizing the highest intensity, depolarization ratios of the Raman lines, the calculated frequencies and vector displacements with the help of GaussView software.

Isolation, identification and application of novel bacterial consortium TJ-1 for the decolourization of structurally different azo dyes.

A novel bacterial consortium (TJ-1), which could decolorize Acid Orange 7 (AO7) and manyother azo dyes, was developed. In TJ-1 three bacterial strains were identified as Aeromonas caviae, Proteus mirabilis and Rhodococcus globerulus by 16S rRNA gene sequence analysis. AO7 decolorization was significantly higher with the use of consortium as compared to the use of individual strains, indicating complementary interactions among these strains. AO7 decolorization was observed under microaerophilic condition in the presence of organic carbon source. Either yeast extract (YE) alone or a combination of YE and glucose resulted in much higher decolorization of AO7 as compared to glucose alone, peptone or starch. Kinetic studies with different initial AO7 concentrations showed that more than 90% decolorization could be achieved even at 200mg/l within 16h. Fed-batch studies showed that AO7 decolorization required 10h during the first cycle and 5h in the second and third cycles, showing that bacterial cells could be used for multiple cycles. The consortium also decolorized fifteen other azo dyes individually as well as a simulated wastewater containing a mixture of all the sixteen azo dyes, thus, conferring the possibility of application of TJ-1 for the treatment of industrial wastewaters.