Dhanashree Mahadevan

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In the present study, the FT-IR and FT-Raman spectra of 3-methyl-2-nitrophenol (C(7)H(7)O(3)N) (3M2NP) have been recorded in the range of 4000-100 cm(-1). The fundamental modes of vibrational frequencies of 3M2NP are assigned. All the geometrical parameters have been calculated by HF and DFT (LSDA and B3LYP) methods with 6-31G(d,p) and 6-311G(d,p) basis(More)
The FT-IR and FT-Raman spectra of 1-bromo-3-fluorobenzene (C(6)H(4)FBr) molecule have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated using the DFT (B3LYP, B3PW91 and MPW91PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The(More)
In this work, the comparative analysis is made on the structure and vibrational spectra of 1,2-Dinitro benzene (1,2-DNB) and 1-Fluoro-3-nitro benzene (1-F-3-NB) molecules. The FT-IR and FT-Raman experimental spectra of the molecules have been recorded using Bruker IFS 66 V spectrometer in the range of 4000-100 cm(-1). Making use of the recorded data, the(More)
The FT-IR and FT-Raman vibrational spectra of 1,3-dichlorobenzene (1,3-DCB) have been recorded using Bruker IFS 66 V Spectrometer in the range 4000-100 cm(-1). A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The(More)
The FT-IR and FT-Raman spectra of 3-Bromo phenol (3-BP) molecule have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-fock (HF) and DFT (B3LYP) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. The(More)
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