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In this study, we exploit a recently developed fragment diabatization‐based excitonic model, FrDEx, to simulate the electronic circular dichroism (ECD) spectra of three guanine‐rich DNA sequences arranged in guanine quadruple helices with different topologies: thrombin binding aptamer (antiparallel), c‐Myc promoter (parallel), and human telomeric sequence (3+1 hybrid). Starting from time‐dependent...
(R)‐1‐phenyl‐ethanol (PhEtOH) and the different isomers of (R)‐1‐(chlorophenyl)ethanol (ClPhEtOH) exhibit very interesting electronic circular dichroism (ECD) in methanol. In all cases, the spectrum shows clear vibronic features, but it is monosignated and negative for PhEtOH and meta‐ClPhEtOH, positive for the ortho isomer and bisignated for the para isomer. We used computational chemistry to rationalise...
We extend a recently proposed mixed quantum/classical method for computing the vibronic electronic circular dichroism (ECD) spectrum of molecules with different conformers, to cases where more than one hindered rotation is present. The method generalizes the standard procedure, based on the simple Boltzmann average of the vibronic spectra of the stable conformers, and includes the contribution of...
The results of a combined experimental and theoretical study of the electronic circular dichroism spectrum of (−)–[9] (2,5)Pyridinophane are presented. The features observed in the measured spectrum in the 180–350 nm wavelength region are reproduced by a series of calculations carried out within a density functional time‐dependent approach, coupled with a vibronic analysis allowing rationalizing unambiguously...
We report on the experimental‐theoretical analysis of degenerated two‐photon absorption circular‐linear dichroism (2PA‐CLD) in (S)‐(−)‐1,1′‐bi(2‐naphthol) and (R)‐(+)‐1,1′‐bi(2‐naphthol) dissolved in THF. 2PA‐CLD reveals similarities and differences between optical polarization states for the different enantiomers. These results unveil the potential applications of 2PA‐CLD for the study and identification...
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