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- Publications
- Influence
Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.
- G. Zuber, M. Goldsmith, D. Beratan, P. Wipf
- Chemistry, Medicine
- Chirality
- 2005
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 functional… Expand
Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering.
- G. Zuber, P. Wipf, D. Beratan
- Chemistry, Medicine
- Chemphyschem : a European journal of chemical…
- 1 February 2008
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 as… Expand
Systematic assignment of the configuration of flexible natural products by spectroscopic and computational methods: the bistramide C analysis.
- G. Zuber, M. Goldsmith, T. Hopkins, D. Beratan, P. Wipf
- Chemistry, Medicine
- Organic letters
- 15 October 2005
[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-pVDZ… Expand
Solvent effect on optical rotation: A case study of methyloxirane in water.
- Parag Mukhopadhyay, G. Zuber, M. Goldsmith, P. Wipf, D. Beratan
- Chemistry, Medicine
- Chemphyschem : a European journal of chemical…
- 11 December 2006
Contribution of a solute's chiral solvent imprint to optical rotation.
- Parag Mukhopadhyay, G. Zuber, P. Wipf, D. Beratan
- Chemistry, Medicine
- Angewandte Chemie
- 27 August 2007
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 the… Expand
The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates.
- M. Goldsmith, Christopher B. George, +4 authors D. Beratan
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 15 December 2006
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)16… Expand
Towards Raman optical activity calculations of large molecules.
- G. Zuber, M. Goldsmith, D. Beratan, P. Wipf
- Chemistry, Medicine
- Chemphyschem : a European journal of chemical…
- 15 April 2005
Raman Optical Activity of a Purelyσ-Bonded Helical Chromophore: (−)-(M)-σ-[4]Helicene
- W. Hug, G. Zuber, A. D. Meijere, A. Khlebnikov, H. Hansen
- Chemistry
- 31 January 2001
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 the… Expand
Spectroscopy and Photoreactivity of Trichochromes: Molecular Components of Pheomelanins†
- J. Simon, M. Goldsmith, +4 authors G. Zuber
- Medicine, Chemistry
- Photochemistry and photobiology
- 1 January 2006
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 C… Expand
Efficient calculation of ROA tensors with analytical gradients and fragmentation.
- Andreas J. Thorvaldsen, B. Gao, K. Ruud, M. Fedorovsky, G. Zuber, W. Hug
- Chemistry, Medicine
- Chirality
- 1 December 2012
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-dependent… Expand