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  • Title: Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol.
    Author: Kalaichelvan S, Sundaraganesan N, Dereli O, Sayin U.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan; 85(1):198-209. PubMed ID: 22020168.
    Abstract:
    In the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000cm(-1)) and FT-Raman spectra (50-3500cm(-1)) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods. The energy calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Finally the calculation results were compared with measured infrared and Raman spectra of the title compound which showed good agreement with observed spectra.
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