Setnicka, Vladimir published the artcileVibrational Circular Dichroism of 1,1′-Binaphthyl Derivatives: Experimental and Theoretical Study, Safety of (R)-[1,1′-Binaphthalene]-2,2′-diyl bis(trifluoromethanesulfonate), the publication is Journal of Physical Chemistry A (2001), 105(39), 8931-8938, database is CAplus.
Absorption and vibrational CD (VCD) spectra of six 1,1′-binaphthyl derivatives were measured and analyzed from ab initio modeling. The spectra of both enantiomers were recorded with a high signal-to-noise ratio. The BPW91/6-31G** d. functional theory level and the gauge invariant AOs were used for the simulations of VCD intensities. The binaphthyl moiety behaves as a chiral chromophore with a strong VCD signal because the 1,1′-substitution hinders its rotation. Most of the VCD bands were assigned, and the contributions of the binaphthyl skeleton and the functional groups could be clearly distinguished. Distinct VCD characteristics were found for the compounds exhibiting C2 and C1 symmetry. A very good agreement between the calculated and exptl. spectra was observed Apart from indication of enantiomeric purity, the spectra contain readable information about mol. conformation. The dihedral angle between the naphthyls planes, equal to â?5° when naphthyl residues were connected with PO4 covalent bridge, was found close to 90° for all the other derivatives
Journal of Physical Chemistry A published new progress about 126613-06-7. 126613-06-7 belongs to esters-buliding-blocks, auxiliary class Chiral Diphenols, name is (R)-[1,1′-Binaphthalene]-2,2′-diyl bis(trifluoromethanesulfonate), and the molecular formula is C4H6N2, Safety of (R)-[1,1′-Binaphthalene]-2,2′-diyl bis(trifluoromethanesulfonate).
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