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- W2316276108 startingPage "7372" @default.
- W2316276108 abstract "The chiroptical properties of a series of carbo[n]helicenes (n = 4-10) were investigated by the state-of-the-art approximate coupled cluster and density functional theory calculations. The theoretical calculation at the RI-CC2/TZVPP//DFT-D2-B97-D/TZVP level nicely reproduced the experimental CD spectra in both excitation energy and rotational strength without any shift or scaling. These calculations afforded the electric and the magnetic transition dipole moment vectors in [n]helicenes, allowing us to discuss the observed rotational strengths as a function of the number of benzene rings. Although the observed CD intensity was not immediately correlated to any of the calculated parameters, the anisotropy (g) factor of the (1)B(b) band and the specific rotation were found inversely proportional to n and nicely correlated with the helical pitch, but discontinuous at n = 6, where the aromatic rings start to overlap. In contrast, the g factor at the (1)B(a) band was rather insensitive to n. It was also revealed that the excitation energies of the (1)B(b) and (1)B(a) bands are inversely proportional to n over the entire range of n examined. The theoretical predictions also enabled us to rectify the erroneous experimental CD spectra of [5]- and [6]helicenes reported earlier, by using the enantiopure samples resolved by chiral HPLC." @default.
- W2316276108 created "2016-06-24" @default.
- W2316276108 creator A5040529877 @default.
- W2316276108 creator A5046661720 @default.
- W2316276108 creator A5061344969 @default.
- W2316276108 date "2012-06-28" @default.
- W2316276108 modified "2023-09-30" @default.
- W2316276108 title "Theoretical and Experimental Studies on Circular Dichroism of Carbo[<i>n</i>]helicenes" @default.
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