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  • Title: FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations.
    Author: Mahadevan D, Periandy S, Karabacak M, Ramalingam S.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov; 82(1):481-92. PubMed ID: 21840753.
    Abstract:
    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 computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The isotropic DFT (B3LYP, B3PW91 and MPW1PW91) analysis showed good agreement with the experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by B3LYP methods. The complete data of this molecule provide the information for future development of substituted benzene. The influence of bromine and fluorine atom on the geometry of benzene and its normal modes of vibrations has also been discussed. A study on the electronic properties, such as absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, was performed by time dependent DFT (TD-DFT) approach. The electronic structure and the assignment of the absorption bands in the electronic spectra of steady compounds were discussed. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated in gas phase, revealing the correlations between standard heat capacities (C) standard entropies (S), standard enthalpy changes (H) and temperatures.
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