. . "6"^^ . . "RIV/60461373:22340/09:00021811!RIV10-MSM-22340___" . "Jul\u00EDnek, Ond\u0159ej" . "Journal of Physical Chemistry A" . "Setni\u010Dka, Vladim\u00EDr" . "9"^^ . "Urbanov\u00E1, Marie" . . . "[1449C1543DA0]" . "309922" . "22340" . "RIV/60461373:22340/09:00021811" . "Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based" . . . "Vibrational (VCD), electronic circular dichroism (ECD), and IR absorption spectra together with transparent spectral region optical rotation (OR) of two derivatives of bisphenylene 1,1-binaphthyl-based phosphoramidites containing three stereogenic axes were measured and the results were compared with simulated data obtained by ab initio calculations with density functional theory. An excellent agreement between experimental and predicted B3LYP/6-31G and BPW91/6-31G VCD spectra enabled the assignment of all VCD bands in the experimental spectra, while the Gibbs free energy of all the conformers allowed the determination of their relative populations. The calculation of ECD spectra showed that CAM-B3LYP/6-311G provided results superior to those of B3LYP/6-311G. The theoretical results for the OR at the B3LYP/6-311G and CAM-B3LYP/6-311G levels were in good agreement with experimental optical rotations, but exhibited lower sensitivity in determining particular conformers than VCD and ECD. By a careful com" . . "Mikl\u00E1\u0161ov\u00E1, Natalia" . "Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based"@en . "binaphthyl; absolute configuration; conformational study; DFT; vibrational circular dichroism"@en . . "Ruud, Kenneth" . "Vibrational (VCD), electronic circular dichroism (ECD), and IR absorption spectra together with transparent spectral region optical rotation (OR) of two derivatives of bisphenylene 1,1-binaphthyl-based phosphoramidites containing three stereogenic axes were measured and the results were compared with simulated data obtained by ab initio calculations with density functional theory. An excellent agreement between experimental and predicted B3LYP/6-31G and BPW91/6-31G VCD spectra enabled the assignment of all VCD bands in the experimental spectra, while the Gibbs free energy of all the conformers allowed the determination of their relative populations. The calculation of ECD spectra showed that CAM-B3LYP/6-311G provided results superior to those of B3LYP/6-311G. The theoretical results for the OR at the B3LYP/6-311G and CAM-B3LYP/6-311G levels were in good agreement with experimental optical rotations, but exhibited lower sensitivity in determining particular conformers than VCD and ECD. By a careful com"@en . . "Putala, Martin" . . "Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based"@en . . "1089-5639" . "000270362900015" . . . . "113" . "2"^^ . . "Z(MSM6046137307)" . "40" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based" . .