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Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.
In this study, we report theoretical specific rotation values for a series of cis-/trans-alkylated-[5]-ladderanes and cis-/trans-methylated-[n]-ladderanes. Using time-dependent density functionalExpand
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Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering.
Rayleigh optical activity (RayOA) spectroscopy promises to provide an elegant and robust analytical method to probe molecular stereochemistry. A careful selection of RayOA variants such asExpand
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Systematic assignment of the configuration of flexible natural products by spectroscopic and computational methods: the bistramide C analysis.
[reaction: see text] The combination of NMR NOE, chemical shift, and J-coupling measurements with molar rotation and circular dichroism (CD) determinations, including RI-DFT BP86/aug-cc-pVDZExpand
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Solvent effect on optical rotation: A case study of methyloxirane in water.
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Contribution of a solute's chiral solvent imprint to optical rotation.
Solvent or solute dissymmetry? The dissymmetric ordering of solvent molecules around the chiral solute (see picture) contributes to the chiroptical signature. Indeed, the solvent can dominate theExpand
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The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates.
Using a dissymmetrically-perturbed particle-in-a-box model, we demonstrate that the induced optical activity of chiral monolayer protected clusters, such as Whetten's Au28(SG)16Expand
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Towards Raman optical activity calculations of large molecules.
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Raman Optical Activity of a Purelyσ-Bonded Helical Chromophore: (−)-(M)-σ-[4]Helicene
The recent synthesis of enantiomerically pure (−)-(M)-σ-[4]helicene has provided an archetype helical model system for vibrational optical activity, comparable to what π-helicenes represent in theExpand
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Spectroscopy and Photoreactivity of Trichochromes: Molecular Components of Pheomelanins†
Abstract The trichochromes are a class of small molecules present in pheomelanin (the red melanin) and absent in eumelanin (the black melanin). Herein trichochrome F (TF) and decarboxytrichochrome CExpand
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Efficient calculation of ROA tensors with analytical gradients and fragmentation.
We present the results of calculations of Raman optical activity spectra of sizable systems from optical tensors of the fragments, the tensors calculated by an analytic approach at the time-dependentExpand
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