Abstract
Abstract IEFPCM conformational studies of 12c4( aq ) were performed using density functional theory. The C 1 structure was diagnosed to be the most populated conformer while the population of C i conformers is also relatively high. Ensemble averaged DFT vibrational spectra of 12c4( aq ) were compared with the experimental ATR-FTIR spectra for the first time. Our CAM-B3LYP averaged spectra were in excellent agreement with experimental spectra. Due to the nonzero dipole moment of C 1 conformers, calculated average dipole moment (3.08 D) is also reported.
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