Author/Authors :
Arora، نويسنده , , Tanika and Ali، نويسنده , , Hashim and Burns، نويسنده , , William A. and Koizumi، نويسنده , , Eiko and Koizumi، نويسنده , , Hideya، نويسنده ,
Abstract :
IEFPCM conformational studies of 12c4(aq) were performed using density functional theory. The C1 structure was diagnosed to be the most populated conformer while the population of Ci 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 C1 conformers, calculated average dipole moment (3.08 D) is also reported.
